2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide

C14H18BrN3O — CID 22236159

IUPAC2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(Nc1ccc(Br)cc1)C(=O)NCC#N
InChIInChI=1S/C14H18BrN3O/c1-10(2)9-13(14(19)17-8-7-16)18-12-5-3-11(15)4-6-12/h3-6,10,13,18H,8-9H2,1-2H3,(H,17,19)
InChIKeyWSGUMBXZOXDBQR-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.92
Rot. Bonds6

About 2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide

2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 22236159) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide
PubChem CID22236159
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(Nc1ccc(Br)cc1)C(=O)NCC#N
InChIInChI=1S/C14H18BrN3O/c1-10(2)9-13(14(19)17-8-7-16)18-12-5-3-11(15)4-6-12/h3-6,10,13,18H,8-9H2,1-2H3,(H,17,19)
InChIKeyWSGUMBXZOXDBQR-UHFFFAOYSA-N
XLogP2.92
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
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

((4-Bromophenyl)carbamoyl)-L-leucylglycine
CID 71526099
Nbd-557
CID 5279270
(2S)-1-{[(2S,5R)-5-{[(4-bromophenyl)amino]methyl}pyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 11710587
2-{[(2S)-2-{[(4-bromophenyl)carbamoyl] amino}-4-methylpentanoyl]amino}-2-methylpropanoic acid
CID 71525458
2-amino-N-(4-bromophenyl)acetamide
CID 871334
N-(4-Bromophenyl)-2-(1-piperidinyl)acetamide
CID 326998
N-(4-bromophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 16195210
N-(4-bromo-3-methylphenyl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 4879603
N-(4-Bromo-phenyl)-3-(3-methyl-piperidin-1-yl)-propionamide
CID 9549503
N-[2-(2-bromoanilino)-2-oxoethyl]-3-cyclopentyl-N-methylpropanamide
CID 24818305
2-(2-Bromo-phenylamino)-4-methyl-pentanoic acid cyanomethyl-amide
CID 44393567
2-(3-Bromo-phenylamino)-4-methyl-pentanoic acid cyanomethyl-amide
CID 44393616

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of 2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide (CID 22236159) is 2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for 2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide is CC(C)CC(Nc1ccc(Br)cc1)C(=O)NCC#N.
What is the InChIKey of 2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is WSGUMBXZOXDBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-10(2)9-13(14(19)17-8-7-16)18-12-5-3-11(15)4-6-12/h3-6,10,13,18H,8-9H2,1-2H3,(H,17,19).
What are the key properties of 2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide?
2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 324.22 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 22236159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).