2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

C17H17BrN2O — CID 11359914

IUPAC2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1C#Cc1cccc(Br)c1
InChIInChI=1S/C17H17BrN2O/c18-15-6-3-4-13(12-15)8-9-14-5-1-2-7-16(14)17(21)20-11-10-19/h3-4,6,12,14,16H,1-2,5,7,11H2,(H,20,21)
InChIKeyHCBSIAKQIUZZLF-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.25
Rot. Bonds2

About 2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 11359914) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID11359914
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)C1CCCCC1C#Cc1cccc(Br)c1
InChIInChI=1S/C17H17BrN2O/c18-15-6-3-4-13(12-15)8-9-14-5-1-2-7-16(14)17(21)20-11-10-19/h3-4,6,12,14,16H,1-2,5,7,11H2,(H,20,21)
InChIKeyHCBSIAKQIUZZLF-UHFFFAOYSA-N
XLogP3.25
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(3-bromophenyl)ethynyl]-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

Related Compounds

(1R)-N-(cyanomethyl)-2-[2-(3-phenylphenyl)ethynyl]cyclohexane-1-carboxamide
CID 87236005
N-(cyanomethyl)-2-(2-methoxy-5-phenylphenyl)cyclohexane-1-carboxamide
CID 87760214
N-(cyanomethyl)-2-(pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide
CID 87700298
2-(5-tert-butyl-2-phenylphenyl)-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87839806
N-(cyanomethyl)-2-[3-(4-methylsulfanylphenyl)phenyl]cyclohexane-1-carboxamide
CID 11428508
cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide
CID 87700011
cis-(1R,2R)-2-[(4-chlorophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87700578
N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide
CID 85064032
(1R)-N-(cyanomethyl)-2-[2-(3-propan-2-ylphenyl)phenyl]cyclohexane-1-carboxamide
CID 87236089
3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide
CID 18417010
5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide
CID 87983811
N-(cyanomethyl)-2-[(2,4-dichlorophenyl)methylsulfanylmethyl]cyclohexane-1-carboxamide
CID 85078671

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of 2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 11359914) is 2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is N#CCNC(=O)C1CCCCC1C#Cc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is HCBSIAKQIUZZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c18-15-6-3-4-13(12-15)8-9-14-5-1-2-7-16(14)17(21)20-11-10-19/h3-4,6,12,14,16H,1-2,5,7,11H2,(H,20,21).
What are the key properties of 2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 345.24 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)ethynyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 11359914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).