3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid

C18H19NO3 — CID 17341392

IUPAC3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid
SMILESCc1ccc(CCC(=O)Nc2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C18H19NO3/c1-12-3-5-14(6-4-12)7-10-17(20)19-16-9-8-15(18(21)22)11-13(16)2/h3-6,8-9,11H,7,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKYSUIWKAMJGZSG-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.57
Rot. Bonds5

About 3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid

3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid (PubChem CID 17341392) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid
PubChem CID17341392
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid
SMILESCc1ccc(CCC(=O)Nc2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C18H19NO3/c1-12-3-5-14(6-4-12)7-10-17(20)19-16-9-8-15(18(21)22)11-13(16)2/h3-6,8-9,11H,7,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKYSUIWKAMJGZSG-UHFFFAOYSA-N
XLogP3.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-carboxybutanoylamino)-3-methylbenzoic acid
CID 2223782
4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid
CID 119181908
3-methyl-4-[(4-methylbenzoyl)amino]benzoic acid
CID 16777399
4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid
CID 119181144
methyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 36930959
4-(henicosanoylamino)-3-methylbenzoic acid
CID 12800016
ethyl 4-[3-(4-fluorophenyl)propanoylamino]-3-methylbenzoate
CID 100648056
3-hydroxy-4-(3-phenylpropanoylamino)benzoic acid
CID 60826360
ethyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 100591736
N-(4-fluoro-2-methylphenyl)-3-phenylpropanamide
CID 7751880
N-[2-[(2-aminoacetyl)amino]-4-methylphenyl]-3-(4-methylphenyl)propanamide
CID 39185832
N-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)propanamide
CID 17173046

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid?
The IUPAC name of 3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid (CID 17341392) is 3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid?
The canonical SMILES for 3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid is Cc1ccc(CCC(=O)Nc2ccc(C(=O)O)cc2C)cc1.
What is the InChIKey of 3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid?
The InChIKey is KYSUIWKAMJGZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12-3-5-14(6-4-12)7-10-17(20)19-16-9-8-15(18(21)22)11-13(16)2/h3-6,8-9,11H,7,10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid?
3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid has a molecular weight of 297.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(4-methylphenyl)propanoylamino]benzoic acid is sourced from PubChem (CID 17341392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).