4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide

C21H22N2O — CID 91807581

IUPAC4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide
SMILESNC1(C#Cc2ccc(C(=O)Nc3ccccc3)cc2)CCCCC1
InChIInChI=1S/C21H22N2O/c22-21(14-5-2-6-15-21)16-13-17-9-11-18(12-10-17)20(24)23-19-7-3-1-4-8-19/h1,3-4,7-12H,2,5-6,14-15,22H2,(H,23,24)
InChIKeyKTLAMOGTDFZQNB-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.95
Rot. Bonds2

About 4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide

4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide (PubChem CID 91807581) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide
PubChem CID91807581
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide
SMILESNC1(C#Cc2ccc(C(=O)Nc3ccccc3)cc2)CCCCC1
InChIInChI=1S/C21H22N2O/c22-21(14-5-2-6-15-21)16-13-17-9-11-18(12-10-17)20(24)23-19-7-3-1-4-8-19/h1,3-4,7-12H,2,5-6,14-15,22H2,(H,23,24)
InChIKeyKTLAMOGTDFZQNB-UHFFFAOYSA-N
XLogP3.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide 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 4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide?
The IUPAC name of 4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide (CID 91807581) is 4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide?
The canonical SMILES for 4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide is NC1(C#Cc2ccc(C(=O)Nc3ccccc3)cc2)CCCCC1.
What is the InChIKey of 4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide?
The InChIKey is KTLAMOGTDFZQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c22-21(14-5-2-6-15-21)16-13-17-9-11-18(12-10-17)20(24)23-19-7-3-1-4-8-19/h1,3-4,7-12H,2,5-6,14-15,22H2,(H,23,24).
What are the key properties of 4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide?
4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide has a molecular weight of 318.42 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminocyclohexyl)ethynyl]-N-phenylbenzamide is sourced from PubChem (CID 91807581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).