2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide

C25H30N2O — CID 87839806

IUPAC2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)c1ccc(-c2ccccc2)c(C2CCCCC2C(=O)NCC#N)c1
InChIInChI=1S/C25H30N2O/c1-25(2,3)19-13-14-20(18-9-5-4-6-10-18)23(17-19)21-11-7-8-12-22(21)24(28)27-16-15-26/h4-6,9-10,13-14,17,21-22H,7-8,11-12,16H2,1-3H3,(H,27,28)
InChIKeyXNQUYLDJBSVRII-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.56
Rot. Bonds4

About 2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide

2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 87839806) has the molecular formula C25H30N2O and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID87839806
Molecular FormulaC25H30N2O
Molecular Weight374.53 g/mol
Exact Mass374.24
IUPAC Name2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESCC(C)(C)c1ccc(-c2ccccc2)c(C2CCCCC2C(=O)NCC#N)c1
InChIInChI=1S/C25H30N2O/c1-25(2,3)19-13-14-20(18-9-5-4-6-10-18)23(17-19)21-11-7-8-12-22(21)24(28)27-16-15-26/h4-6,9-10,13-14,17,21-22H,7-8,11-12,16H2,1-3H3,(H,27,28)
InChIKeyXNQUYLDJBSVRII-UHFFFAOYSA-N
XLogP5.56
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide 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-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of 2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 87839806) is 2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide is CC(C)(C)c1ccc(-c2ccccc2)c(C2CCCCC2C(=O)NCC#N)c1.
What is the InChIKey of 2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is XNQUYLDJBSVRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O/c1-25(2,3)19-13-14-20(18-9-5-4-6-10-18)23(17-19)21-11-7-8-12-22(21)24(28)27-16-15-26/h4-6,9-10,13-14,17,21-22H,7-8,11-12,16H2,1-3H3,(H,27,28).
What are the key properties of 2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide?
2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 374.53 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 87839806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).