4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid

C13H17NO4 — CID 62588550

IUPAC4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
SMILESCOCCC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-14(12(15)7-8-18-2)9-10-3-5-11(6-4-10)13(16)17/h3-6H,7-9H2,1-2H3,(H,16,17)
InChIKeyKHVSRASKSPDRMQ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.38
Rot. Bonds6

About 4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid

4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid (PubChem CID 62588550) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
PubChem CID62588550
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
SMILESCOCCC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO4/c1-14(12(15)7-8-18-2)9-10-3-5-11(6-4-10)13(16)17/h3-6H,7-9H2,1-2H3,(H,16,17)
InChIKeyKHVSRASKSPDRMQ-UHFFFAOYSA-N
XLogP1.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid
CID 119226099
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
4-[3-[(4-ethoxyphenyl)methyl-methylamino]-3-oxopropyl]benzoic acid
CID 119179429
4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid
CID 61196142
4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119225951
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid
CID 60699252
4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid
CID 119225886
4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid
CID 119225897
4-[[methyl-(3-methyl-3-phenylbutanoyl)amino]methyl]benzoic acid
CID 119226133
N-[(4-aminophenyl)methyl]-3-ethoxy-N-methylpropanamide
CID 62589156

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid (CID 62588550) is 4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid is COCCC(=O)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid?
The InChIKey is KHVSRASKSPDRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14(12(15)7-8-18-2)9-10-3-5-11(6-4-10)13(16)17/h3-6H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid?
4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 62588550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).