N-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide

C22H23N3O2 — CID 11696208

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide
SMILESN#CCNC(=O)C1(NC(=O)c2cccc(-c3ccccc3)c2)CCCCC1
InChIInChI=1S/C22H23N3O2/c23-14-15-24-21(27)22(12-5-2-6-13-22)25-20(26)19-11-7-10-18(16-19)17-8-3-1-4-9-17/h1,3-4,7-11,16H,2,5-6,12-13,15H2,(H,24,27)(H,25,26)
InChIKeyDBZCTQQEPKPNTO-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.43
Rot. Bonds5

About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide (PubChem CID 11696208) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide
PubChem CID11696208
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide
SMILESN#CCNC(=O)C1(NC(=O)c2cccc(-c3ccccc3)c2)CCCCC1
InChIInChI=1S/C22H23N3O2/c23-14-15-24-21(27)22(12-5-2-6-13-22)25-20(26)19-11-7-10-18(16-19)17-8-3-1-4-9-17/h1,3-4,7-11,16H,2,5-6,12-13,15H2,(H,24,27)(H,25,26)
InChIKeyDBZCTQQEPKPNTO-UHFFFAOYSA-N
XLogP3.43
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide (CID 11696208) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide is N#CCNC(=O)C1(NC(=O)c2cccc(-c3ccccc3)c2)CCCCC1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide?
The InChIKey is DBZCTQQEPKPNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c23-14-15-24-21(27)22(12-5-2-6-13-22)25-20(26)19-11-7-10-18(16-19)17-8-3-1-4-9-17/h1,3-4,7-11,16H,2,5-6,12-13,15H2,(H,24,27)(H,25,26).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide has a molecular weight of 361.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-3-phenylbenzamide is sourced from PubChem (CID 11696208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).