4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid

C16H18N2O3 — CID 43665791

IUPAC4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid
SMILESCc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)n1C
InChIInChI=1S/C16H18N2O3/c1-11-3-8-14(18(11)2)15(19)17-10-9-12-4-6-13(7-5-12)16(20)21/h3-8H,9-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyUXYVEOSVCSIWOB-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.00
Rot. Bonds5

About 4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid

4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid (PubChem CID 43665791) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid
PubChem CID43665791
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid
SMILESCc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)n1C
InChIInChI=1S/C16H18N2O3/c1-11-3-8-14(18(11)2)15(19)17-10-9-12-4-6-13(7-5-12)16(20)21/h3-8H,9-10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyUXYVEOSVCSIWOB-UHFFFAOYSA-N
XLogP2.00
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-hydroxyphenyl)ethyl]-1,5-dimethylpyrrole-2-carboxamide
CID 54903796
N-(5-hydroxypentyl)-1,5-dimethylpyrrole-2-carboxamide
CID 107318560
7-[(1,5-dimethylpyrrole-2-carbonyl)amino]heptanoic acid
CID 28791167
N-[(4-aminophenyl)methyl]-1,5-dimethylpyrrole-2-carboxamide
CID 116650019
4-[2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]ethyl]benzoic acid
CID 43665789
4-[2-[(4-methylthiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 79802947
N-[2-(2-methoxyphenyl)ethyl]-1,5-dimethylpyrrole-2-carboxamide
CID 31115490
4-[2-[(2,5-dimethyl-1H-pyrrole-3-carbonyl)amino]ethyl]benzoic acid
CID 138042530
4-[2-[(3,5-dimethylfuran-2-carbonyl)amino]ethyl]benzoic acid
CID 119168767
N-[2-(4-fluorophenyl)ethyl]-4-(1,1,2,2,2-pentafluoroethyl)benzamide;4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 161150269
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid (CID 43665791) is 4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid is Cc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)n1C.
What is the InChIKey of 4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is UXYVEOSVCSIWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-3-8-14(18(11)2)15(19)17-10-9-12-4-6-13(7-5-12)16(20)21/h3-8H,9-10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid?
4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1,5-dimethylpyrrole-2-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 43665791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).