3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid

C16H18N2O3 — CID 60893878

IUPAC3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid
SMILESCCCn1cccc1C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H18N2O3/c1-2-8-18-9-4-7-14(18)15(19)17-11-12-5-3-6-13(10-12)16(20)21/h3-7,9-10H,2,8,11H2,1H3,(H,17,19)(H,20,21)
InChIKeyNKLLTNBNCWYYAO-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.53
Rot. Bonds6

About 3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid

3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid (PubChem CID 60893878) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid
PubChem CID60893878
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid
SMILESCCCn1cccc1C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H18N2O3/c1-2-8-18-9-4-7-14(18)15(19)17-11-12-5-3-6-13(10-12)16(20)21/h3-7,9-10H,2,8,11H2,1H3,(H,17,19)(H,20,21)
InChIKeyNKLLTNBNCWYYAO-UHFFFAOYSA-N
XLogP2.53
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromophenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 61410236
3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid
CID 60894251
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
N-[(2-hydroxyphenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 114332469
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
N-[(3-nitrophenyl)methyl]-1-(2-phenylethyl)pyrrole-2-carboxamide
CID 86876376
3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid
CID 80579769
N-(3-hydroxy-2,2-dimethylpropyl)-1-propylpyrrole-2-carboxamide
CID 113294516
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
2-[2-[(3-chlorophenyl)methylcarbamoyl]pyrrol-1-yl]acetic acid
CID 79331960

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid (CID 60893878) is 3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid is CCCn1cccc1C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid?
The InChIKey is NKLLTNBNCWYYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-8-18-9-4-7-14(18)15(19)17-11-12-5-3-6-13(10-12)16(20)21/h3-7,9-10H,2,8,11H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid?
3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 60893878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).