2-[methyl-(2-propoxyacetyl)amino]benzoic acid

C13H17NO4 — CID 113287953

IUPAC2-[methyl-(2-propoxyacetyl)amino]benzoic acid
SMILESCCCOCC(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-8-18-9-12(15)14(2)11-7-5-4-6-10(11)13(16)17/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyWHFBFPGMHNWIPP-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.77
Rot. Bonds6

About 2-[methyl-(2-propoxyacetyl)amino]benzoic acid

2-[methyl-(2-propoxyacetyl)amino]benzoic acid (PubChem CID 113287953) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[methyl-(2-propoxyacetyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl-(2-propoxyacetyl)amino]benzoic acid
PubChem CID113287953
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[methyl-(2-propoxyacetyl)amino]benzoic acid
SMILESCCCOCC(=O)N(C)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO4/c1-3-8-18-9-12(15)14(2)11-7-5-4-6-10(11)13(16)17/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyWHFBFPGMHNWIPP-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[methyl(3-propoxypropylcarbamoyl)amino]benzoic acid
CID 82940320
2-[3-methoxypropanoyl(methyl)amino]benzoic acid
CID 55023389
2-[methyl-[2-(2-methylphenoxy)acetyl]amino]benzoic acid
CID 45346953
2-[[2-ethoxyethyl(ethyl)carbamoyl]-methylamino]benzoic acid
CID 63691296
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-[[2-(2-hydroxyphenyl)acetyl]-methylamino]benzoic acid
CID 80743167
2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 61201956
2-[(3-amino-3-methylbutanoyl)-methylamino]benzoic acid
CID 64677769
2-(2-aminoethoxy)-N-methyl-N-(2-methylphenyl)acetamide
CID 79479436
4-(2-aminoethyl)-2-[methyl-(2-octoxyacetyl)amino]benzoic acid
CID 174389448
2-[2,2-dimethylbutanoyl(methyl)amino]benzoic acid
CID 55102859
2-(2-methoxyethoxy)-N-methyl-N-(2-phenoxyphenyl)acetamide
CID 60622495

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2-propoxyacetyl)amino]benzoic acid?
The IUPAC name of 2-[methyl-(2-propoxyacetyl)amino]benzoic acid (CID 113287953) is 2-[methyl-(2-propoxyacetyl)amino]benzoic acid.
What is the SMILES notation for 2-[methyl-(2-propoxyacetyl)amino]benzoic acid?
The canonical SMILES for 2-[methyl-(2-propoxyacetyl)amino]benzoic acid is CCCOCC(=O)N(C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[methyl-(2-propoxyacetyl)amino]benzoic acid?
The InChIKey is WHFBFPGMHNWIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-8-18-9-12(15)14(2)11-7-5-4-6-10(11)13(16)17/h4-7H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[methyl-(2-propoxyacetyl)amino]benzoic acid?
2-[methyl-(2-propoxyacetyl)amino]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2-propoxyacetyl)amino]benzoic acid is sourced from PubChem (CID 113287953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).