3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid

C14H18N2O3 — CID 60867475

IUPAC3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCNC1CC1
InChIInChI=1S/C14H18N2O3/c1-9-2-3-10(14(18)19)8-12(9)16-13(17)6-7-15-11-4-5-11/h2-3,8,11,15H,4-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyWXWGPQVTUOWRCZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.77
Rot. Bonds6

About 3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid

3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid (PubChem CID 60867475) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid
PubChem CID60867475
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CCNC1CC1
InChIInChI=1S/C14H18N2O3/c1-9-2-3-10(14(18)19)8-12(9)16-13(17)6-7-15-11-4-5-11/h2-3,8,11,15H,4-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyWXWGPQVTUOWRCZ-UHFFFAOYSA-N
XLogP1.77
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
CID 91646228
4-[3-(cyclopropylamino)propanoylamino]-N,3-dimethylbenzamide
CID 60868168
4-methyl-3-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854184
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
4-methyl-3-[3-(5-methyloxolan-2-yl)propanoylamino]benzoic acid
CID 119219419
5-[3-(cyclopropylamino)propanoylamino]benzene-1,3-dicarboxylic acid
CID 61160112
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
3-[(2-chloroacetyl)amino]-N-cyclopropyl-4-methylbenzamide
CID 11265619
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
N-cyclopropyl-4-methyl-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]benzamide
CID 55963383
4-methyl-3-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 83144754
4-methyl-3-(4-prop-2-enoxybutanoylamino)benzoic acid
CID 119219418

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid (CID 60867475) is 3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CCNC1CC1.
What is the InChIKey of 3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid?
The InChIKey is WXWGPQVTUOWRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-2-3-10(14(18)19)8-12(9)16-13(17)6-7-15-11-4-5-11/h2-3,8,11,15H,4-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid?
3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylamino)propanoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 60867475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).