2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile

C23H26N2O4 — CID 24994871

IUPAC2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile
SMILESCOc1cc(Cc2ccc(C#N)c(NC3CCCCC3=O)c2)cc(OC)c1OC
InChIInChI=1S/C23H26N2O4/c1-27-21-12-16(13-22(28-2)23(21)29-3)10-15-8-9-17(14-24)19(11-15)25-18-6-4-5-7-20(18)26/h8-9,11-13,18,25H,4-7,10H2,1-3H3
InChIKeyDZVKFLUNKXRYKG-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.10
Rot. Bonds7

About 2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile

2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile (PubChem CID 24994871) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile
PubChem CID24994871
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile
SMILESCOc1cc(Cc2ccc(C#N)c(NC3CCCCC3=O)c2)cc(OC)c1OC
InChIInChI=1S/C23H26N2O4/c1-27-21-12-16(13-22(28-2)23(21)29-3)10-15-8-9-17(14-24)19(11-15)25-18-6-4-5-7-20(18)26/h8-9,11-13,18,25H,4-7,10H2,1-3H3
InChIKeyDZVKFLUNKXRYKG-UHFFFAOYSA-N
XLogP4.10
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile?
The IUPAC name of 2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile (CID 24994871) is 2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile?
The canonical SMILES for 2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile is COc1cc(Cc2ccc(C#N)c(NC3CCCCC3=O)c2)cc(OC)c1OC.
What is the InChIKey of 2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile?
The InChIKey is DZVKFLUNKXRYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-27-21-12-16(13-22(28-2)23(21)29-3)10-15-8-9-17(14-24)19(11-15)25-18-6-4-5-7-20(18)26/h8-9,11-13,18,25H,4-7,10H2,1-3H3.
What are the key properties of 2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile?
2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile has a molecular weight of 394.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxocyclohexyl)amino]-4-[(3,4,5-trimethoxyphenyl)methyl]benzonitrile is sourced from PubChem (CID 24994871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).