2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide

C13H17BrN2O2 — CID 77427142

IUPAC2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide
SMILESCC(=O)C(CCNCC(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O2/c1-9(17)12(6-7-16-8-13(15)18)10-2-4-11(14)5-3-10/h2-5,12,16H,6-8H2,1H3,(H2,15,18)
InChIKeyZOPODKLNOCZVME-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.59
Rot. Bonds7

About 2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide

2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide (PubChem CID 77427142) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide.

Molecular Properties

Compound Name2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide
PubChem CID77427142
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide
SMILESCC(=O)C(CCNCC(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O2/c1-9(17)12(6-7-16-8-13(15)18)10-2-4-11(14)5-3-10/h2-5,12,16H,6-8H2,1H3,(H2,15,18)
InChIKeyZOPODKLNOCZVME-UHFFFAOYSA-N
XLogP1.59
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.59
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-[[(3R)-3-(4-chlorophenyl)-4-oxopentyl]amino]-N,N-dimethylacetamide
CID 71126533
(4R)-4-(4-bromophenyl)-6-(2-hydroxyethylamino)-2-methylhexan-3-one
CID 59670956
(4R)-4-(4-bromophenyl)-2-methyl-6-(propan-2-ylamino)hexan-3-one
CID 59670771
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]propanamide
CID 81359953
2-[2-(4-propan-2-ylphenyl)ethylamino]acetamide
CID 115260058
(4R)-4-(4-bromophenyl)-6-(3-imidazol-1-ylpropylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide
CID 158273464
methyl 2-(4-bromophenyl)-3-methoxypropanoate
CID 117245340
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
2-[[(2R)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]acetamide
CID 124624155
2-[[(2S)-2-(4-bromophenyl)-3-methylbutan-2-yl]amino]acetamide
CID 124624154
(1-amino-3-methyl-2-propan-2-ylbutyl) 4-amino-2-(4-bromophenyl)-4-oxobutanoate
CID 91143680

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide?
The IUPAC name of 2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide (CID 77427142) is 2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide.
What is the SMILES notation for 2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide?
The canonical SMILES for 2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide is CC(=O)C(CCNCC(N)=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide?
The InChIKey is ZOPODKLNOCZVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9(17)12(6-7-16-8-13(15)18)10-2-4-11(14)5-3-10/h2-5,12,16H,6-8H2,1H3,(H2,15,18).
What are the key properties of 2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide?
2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide has a molecular weight of 313.20 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromophenyl)-4-oxopentyl]amino]acetamide is sourced from PubChem (CID 77427142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).