3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide

C13H18BrN3O2 — CID 119739151

IUPAC3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide
SMILESCC(N)CC(=O)NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O2/c1-9(15)8-13(19)16-7-6-12(18)17-11-4-2-10(14)3-5-11/h2-5,9H,6-8,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyCGIQEVBRGAWTOC-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.63
Rot. Bonds6

About 3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide

3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide (PubChem CID 119739151) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide
PubChem CID119739151
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide
SMILESCC(N)CC(=O)NCCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O2/c1-9(15)8-13(19)16-7-6-12(18)17-11-4-2-10(14)3-5-11/h2-5,9H,6-8,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyCGIQEVBRGAWTOC-UHFFFAOYSA-N
XLogP1.63
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide;hydrochloride
CID 119739150
N-[3-(4-bromoanilino)-3-oxopropyl]-3-(4-fluorophenyl)butanamide
CID 55952744
5-amino-N-(4-bromophenyl)hexanamide
CID 82848125
N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-(methylamino)propanamide
CID 119739143
3-amino-N-[2-(4-bromophenyl)ethyl]butanamide;hydrochloride
CID 119709695
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(methylamino)butanamide;hydrochloride
CID 119739124
3-[(4-bromophenyl)carbamoylamino]-N-(4-propan-2-yloxyphenyl)propanamide
CID 55796869
N-(4-bromophenyl)-3-(3-methylbutylamino)propanamide
CID 109032040
N-[3-(4-bromoanilino)-3-oxopropyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 55951845
(2R)-N-[3-(4-bromoanilino)-3-oxopropyl]-2-prop-2-enoxypropanamide
CID 52511214
3-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-(4-bromophenyl)propanamide
CID 120788882

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide?
The IUPAC name of 3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide (CID 119739151) is 3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide.
What is the SMILES notation for 3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide?
The canonical SMILES for 3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide is CC(N)CC(=O)NCCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide?
The InChIKey is CGIQEVBRGAWTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-9(15)8-13(19)16-7-6-12(18)17-11-4-2-10(14)3-5-11/h2-5,9H,6-8,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide?
3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide has a molecular weight of 328.21 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-bromoanilino)-3-oxopropyl]butanamide is sourced from PubChem (CID 119739151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).