3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide

C13H18BrNO4 — CID 65315523

IUPAC3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide
SMILESCOc1ccc(CCC(=O)NC(CO)CO)cc1Br
InChIInChI=1S/C13H18BrNO4/c1-19-12-4-2-9(6-11(12)14)3-5-13(18)15-10(7-16)8-17/h2,4,6,10,16-17H,3,5,7-8H2,1H3,(H,15,18)
InChIKeyZBEOZZHNABOFKN-UHFFFAOYSA-N
MW332.19 g/mol
LogP0.86
Rot. Bonds7

About 3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide

3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide (PubChem CID 65315523) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide
PubChem CID65315523
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide
SMILESCOc1ccc(CCC(=O)NC(CO)CO)cc1Br
InChIInChI=1S/C13H18BrNO4/c1-19-12-4-2-9(6-11(12)14)3-5-13(18)15-10(7-16)8-17/h2,4,6,10,16-17H,3,5,7-8H2,1H3,(H,15,18)
InChIKeyZBEOZZHNABOFKN-UHFFFAOYSA-N
XLogP0.86
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide
CID 103861986
3-(3-bromo-4-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 46568198
3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112684722
2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid
CID 65219208
(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107834076
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]benzohydrazide
CID 35556165
3-(3-bromo-4-methoxyphenyl)-N-(5-chloro-2-pyridinyl)propanamide
CID 43054897
3-(3-bromo-4-methoxyphenyl)-N-(1H-imidazol-2-yl)propanamide
CID 55027759

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide (CID 65315523) is 3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide is COc1ccc(CCC(=O)NC(CO)CO)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide?
The InChIKey is ZBEOZZHNABOFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-19-12-4-2-9(6-11(12)14)3-5-13(18)15-10(7-16)8-17/h2,4,6,10,16-17H,3,5,7-8H2,1H3,(H,15,18).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide?
3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide has a molecular weight of 332.19 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide is sourced from PubChem (CID 65315523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).