2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide

C18H26ClN3O — CID 75378798

IUPAC2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccc(NCCCC(C)(C)C#N)cc1Cl
InChIInChI=1S/C18H26ClN3O/c1-13(2)11-22-17(23)15-7-6-14(10-16(15)19)21-9-5-8-18(3,4)12-20/h6-7,10,13,21H,5,8-9,11H2,1-4H3,(H,22,23)
InChIKeyUUIJSORTMGJDEI-UHFFFAOYSA-N
MW335.88 g/mol
LogP4.47
Rot. Bonds8

About 2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide

2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide (PubChem CID 75378798) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is 2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide
PubChem CID75378798
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccc(NCCCC(C)(C)C#N)cc1Cl
InChIInChI=1S/C18H26ClN3O/c1-13(2)11-22-17(23)15-7-6-14(10-16(15)19)21-9-5-8-18(3,4)12-20/h6-7,10,13,21H,5,8-9,11H2,1-4H3,(H,22,23)
InChIKeyUUIJSORTMGJDEI-UHFFFAOYSA-N
XLogP4.47
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
2-chloro-4-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-N-(2-methylpropyl)benzamide
CID 47064262
3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077148
N-[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119298623
2-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)propanamide
CID 113407004
2-chloro-N-methyl-4-(2-methylpropylcarbamoylamino)benzamide
CID 47325563
6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 107573877
2-chloro-4-(2-methylpropylamino)benzamide
CID 43736438
4,5-dichloro-1-N,2-N-bis(2-methylpropyl)benzene-1,2-dicarboxamide
CID 23967386
6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile
CID 106709326
2,4-dichloro-N-[5-(2-methylpropylamino)-5-oxopentyl]benzamide
CID 149456189
6-(3,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106708998

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide (CID 75378798) is 2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1ccc(NCCCC(C)(C)C#N)cc1Cl.
What is the InChIKey of 2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide?
The InChIKey is UUIJSORTMGJDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O/c1-13(2)11-22-17(23)15-7-6-14(10-16(15)19)21-9-5-8-18(3,4)12-20/h6-7,10,13,21H,5,8-9,11H2,1-4H3,(H,22,23).
What are the key properties of 2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide?
2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide has a molecular weight of 335.88 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-cyano-4-methylpentyl)amino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 75378798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).