2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide

C17H22BrN3O — CID 32906515

IUPAC2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide
SMILESCc1ccc(NCC(=O)N(C)C2(C#N)CCCCC2)c(Br)c1
InChIInChI=1S/C17H22BrN3O/c1-13-6-7-15(14(18)10-13)20-11-16(22)21(2)17(12-19)8-4-3-5-9-17/h6-7,10,20H,3-5,8-9,11H2,1-2H3
InChIKeyXQFAQRXJAAOBCM-UHFFFAOYSA-N
MW364.29 g/mol
LogP3.85
Rot. Bonds4

About 2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide

2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide (PubChem CID 32906515) has the molecular formula C17H22BrN3O and a molecular weight of 364.29 g/mol. Its IUPAC name is 2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide
PubChem CID32906515
Molecular FormulaC17H22BrN3O
Molecular Weight364.29 g/mol
Exact Mass363.09
IUPAC Name2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide
SMILESCc1ccc(NCC(=O)N(C)C2(C#N)CCCCC2)c(Br)c1
InChIInChI=1S/C17H22BrN3O/c1-13-6-7-15(14(18)10-13)20-11-16(22)21(2)17(12-19)8-4-3-5-9-17/h6-7,10,20H,3-5,8-9,11H2,1-2H3
InChIKeyXQFAQRXJAAOBCM-UHFFFAOYSA-N
XLogP3.85
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-methylanilino)-N-cyclopropyl-N-methylacetamide
CID 54956732
N-(1-cyanocyclohexyl)-N-methyl-2-(2-phenoxyanilino)acetamide
CID 32899810
2-(4-chloro-2-methoxy-5-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 32899898
N-(1-cyanocyclohexyl)-2-(2,4-dimethylphenyl)sulfanyl-N-methylacetamide
CID 7458761
diethyl 5-[[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
CID 55436854
N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 26569678
N-(1-cyanocyclohexyl)-N-methyl-2-(N,3,5-trimethylanilino)acetamide
CID 52689443
N-(1-cyanocyclohexyl)-2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-N-methylacetamide
CID 55626665
N-(1-cyanocyclohexyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 8997613
2-(4-bromo-2-chlorophenoxy)-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 7382488
N-(1-cyanocyclohexyl)-2-(2,4-dimethylanilino)acetamide
CID 51183021
N-(1-cyanocycloheptyl)-2-(2,4-dibromoanilino)acetamide
CID 55532584

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide?
The IUPAC name of 2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide (CID 32906515) is 2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide.
What is the SMILES notation for 2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide?
The canonical SMILES for 2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide is Cc1ccc(NCC(=O)N(C)C2(C#N)CCCCC2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide?
The InChIKey is XQFAQRXJAAOBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O/c1-13-6-7-15(14(18)10-13)20-11-16(22)21(2)17(12-19)8-4-3-5-9-17/h6-7,10,20H,3-5,8-9,11H2,1-2H3.
What are the key properties of 2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide?
2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide has a molecular weight of 364.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylanilino)-N-(1-cyanocyclohexyl)-N-methylacetamide is sourced from PubChem (CID 32906515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).