5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid

C15H22N2O3 — CID 50782828

IUPAC5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid
SMILESCCCCN(C)c1ccc(NC(=O)CC)c(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-4-6-9-17(3)11-7-8-13(16-14(18)5-2)12(10-11)15(19)20/h7-8,10H,4-6,9H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyUJBGQXNNCDRYAM-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.97
Rot. Bonds7

About 5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid

5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid (PubChem CID 50782828) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid
PubChem CID50782828
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid
SMILESCCCCN(C)c1ccc(NC(=O)CC)c(C(=O)O)c1
InChIInChI=1S/C15H22N2O3/c1-4-6-9-17(3)11-7-8-13(16-14(18)5-2)12(10-11)15(19)20/h7-8,10H,4-6,9H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyUJBGQXNNCDRYAM-UHFFFAOYSA-N
XLogP2.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[butyl(methyl)amino]-2-(cyclopropanecarbonylamino)benzoic acid
CID 50782783
5-(dimethylamino)-2-(pentanoylamino)benzoic acid
CID 50782826
5-phenyl-2-(propanoylamino)benzoic acid
CID 155717934
1-N,4-N-dibutyl-1-N,4-N-dimethylbenzene-1,4-diamine
CID 18699513
1-[2-hydroxy-4-[methyl(pentyl)amino]phenyl]ethanone
CID 79600754
5-chloro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61197584
5-fluoro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61199857
2-(cyclopropanecarbonylamino)-5-(dimethylamino)benzoic acid
CID 50782758
5-[ethyl(propyl)amino]-2-(hydroxyamino)benzoic acid
CID 90958104
N-[4-[butyl(methyl)amino]phenyl]-2-methylbenzamide
CID 112985297
2-[butyl(methyl)amino]-4-methylbenzoic acid
CID 62701140
5-(dimethylamino)-2-(2,2-dimethylpropanoylamino)benzoic acid
CID 50782899

Frequently Asked Questions

What is the IUPAC name of 5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid?
The IUPAC name of 5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid (CID 50782828) is 5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid.
What is the SMILES notation for 5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid?
The canonical SMILES for 5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid is CCCCN(C)c1ccc(NC(=O)CC)c(C(=O)O)c1.
What is the InChIKey of 5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid?
The InChIKey is UJBGQXNNCDRYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-6-9-17(3)11-7-8-13(16-14(18)5-2)12(10-11)15(19)20/h7-8,10H,4-6,9H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid?
5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl(methyl)amino]-2-(propanoylamino)benzoic acid is sourced from PubChem (CID 50782828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).