CCCN(CCC)C(=O)C1=CC(=CC(=C1)CC#N)C(=O)OCC
Name: ethyl 3-(cyanomethyl)-5-(dipropylcarbamoyl)benzoate
SMILES: CCCN(CCC)C(=O)C1=CC(=CC(=C1)CC#N)C(=O)OCC

Molecular Processing

Molecular formula
C18H24N2O3
Molecular weight
316.4
Exact mass
316.1787
XLogP
3.19
TPSA
70.4
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
8
Heavy atoms
23
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.5
Molar refractivity
88.2

Supplementary Information

InChIKey: SCJXNEYHGHOEBY-UHFFFAOYSA-N
Synonyme
Ethyl 3-(cyanomethyl)-5-[(dipropylamino)carbonyl)benzoateethyl 3-(cyanomethyl)-5-[(dipropylamino)carbonyl]benzoateSCHEMBL3348692SCJXNEYHGHOEBY-UHFFFAOYSA-N
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