3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide

C16H17Cl2N3O2 — CID 18417010

IUPAC3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide
SMILESN#CCNC(=O)C1CCCCC1NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl2N3O2/c17-12-6-5-10(9-13(12)18)15(22)21-14-4-2-1-3-11(14)16(23)20-8-7-19/h5-6,9,11,14H,1-4,8H2,(H,20,23)(H,21,22)
InChIKeyAIGARFKQQSLLAX-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.92
Rot. Bonds4

About 3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide

3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide (PubChem CID 18417010) has the molecular formula C16H17Cl2N3O2 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide
PubChem CID18417010
Molecular FormulaC16H17Cl2N3O2
Molecular Weight354.24 g/mol
Exact Mass353.07
IUPAC Name3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide
SMILESN#CCNC(=O)C1CCCCC1NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl2N3O2/c17-12-6-5-10(9-13(12)18)15(22)21-14-4-2-1-3-11(14)16(23)20-8-7-19/h5-6,9,11,14H,1-4,8H2,(H,20,23)(H,21,22)
InChIKeyAIGARFKQQSLLAX-UHFFFAOYSA-N
XLogP2.92
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide
CID 18417005
N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-5-carboxamide
CID 20740205
2,6-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-4-methoxybenzamide
CID 18417047
5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide
CID 87983811
2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide
CID 20732571
3,4-dichloro-N-[2-(chloromethyl)cyclohexyl]benzamide
CID 106366901
N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 11373344
2-[(3-chloro-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64815140
cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 11530527
2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 82872618
N-(2-carbamoylcyclohexyl)-3-chloro-4-fluorobenzamide
CID 122147253
N-[(1R,2R)-2-carbamoylcyclohexyl]-3-chloro-4-fluorobenzamide
CID 124601145

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide (CID 18417010) is 3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide is N#CCNC(=O)C1CCCCC1NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The InChIKey is AIGARFKQQSLLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O2/c17-12-6-5-10(9-13(12)18)15(22)21-14-4-2-1-3-11(14)16(23)20-8-7-19/h5-6,9,11,14H,1-4,8H2,(H,20,23)(H,21,22).
What are the key properties of 3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide has a molecular weight of 354.24 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide is sourced from PubChem (CID 18417010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).