2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide

C16H21BrN2O3 — CID 78773233

IUPAC2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)CCC(=O)c1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C16H21BrN2O3/c1-3-10(2)15(16(18)22)19-14(21)9-8-13(20)11-4-6-12(17)7-5-11/h4-7,10,15H,3,8-9H2,1-2H3,(H2,18,22)(H,19,21)
InChIKeyUJOLIXQJDHCNIM-UHFFFAOYSA-N
MW369.26 g/mol
LogP2.43
Rot. Bonds8

About 2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide

2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide (PubChem CID 78773233) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide
PubChem CID78773233
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)CCC(=O)c1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C16H21BrN2O3/c1-3-10(2)15(16(18)22)19-14(21)9-8-13(20)11-4-6-12(17)7-5-11/h4-7,10,15H,3,8-9H2,1-2H3,(H2,18,22)(H,19,21)
InChIKeyUJOLIXQJDHCNIM-UHFFFAOYSA-N
XLogP2.43
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 92925778
5-(4-bromophenyl)-N-butan-2-yl-5-oxopentanamide
CID 110406862
2-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-3-methylpentanamide
CID 86976250
(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61172016
4-(4-bromophenyl)-4-oxo-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 41104492
2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide
CID 166377747
(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 92922693
methyl (2S)-2-[[5-[[2-(4-bromophenyl)-2-oxoethyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoate
CID 67991469
(2R,3R)-2-[[4-(3,4-dipropoxyphenyl)-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 7832306
methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
5-(4-bromophenyl)-N-(1-hydroxypropan-2-yl)-5-oxopentanamide
CID 110428172
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylpentanamide
CID 78773270

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide?
The IUPAC name of 2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide (CID 78773233) is 2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide?
The canonical SMILES for 2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide is CCC(C)C(NC(=O)CCC(=O)c1ccc(Br)cc1)C(N)=O.
What is the InChIKey of 2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide?
The InChIKey is UJOLIXQJDHCNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-3-10(2)15(16(18)22)19-14(21)9-8-13(20)11-4-6-12(17)7-5-11/h4-7,10,15H,3,8-9H2,1-2H3,(H2,18,22)(H,19,21).
What are the key properties of 2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide?
2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide has a molecular weight of 369.26 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 78773233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).