1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

C24H26N2O3 — CID 69123753

IUPAC1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCN(CC)C(=O)c1cccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)c1
InChIInChI=1S/C24H26N2O3/c1-5-25(6-2)23(27)19-11-9-10-18(15-19)20-12-7-8-13-22(20)26-16(3)14-21(17(26)4)24(28)29/h7-15H,5-6H2,1-4H3,(H,28,29)
InChIKeyJMUDLZKJTNGBDI-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.94
Rot. Bonds6

About 1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid

1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 69123753) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID69123753
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCCN(CC)C(=O)c1cccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)c1
InChIInChI=1S/C24H26N2O3/c1-5-25(6-2)23(27)19-11-9-10-18(15-19)20-12-7-8-13-22(20)26-16(3)14-21(17(26)4)24(28)29/h7-15H,5-6H2,1-4H3,(H,28,29)
InChIKeyJMUDLZKJTNGBDI-UHFFFAOYSA-N
XLogP4.94
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-ethoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69124488
1-[2-(3-acetamidophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123536
1-[2-(4-methoxyphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69123641
1-[2-[4-ethoxy-3-(trifluoromethyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69230086
1-(2-iodophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 28977736
1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69124480
N-ethyl-N-(2-hydroxyethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 78855060
1-[2-(3-tert-butyl-5-methylsulfonylphenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 141134013
CID 174412487
CID 174412487
tripotassium;N,N-diethylbenzamide;tritetrafluoroborate
CID 121234148
2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid
CID 69124005
N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808050

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid (CID 69123753) is 1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is CCN(CC)C(=O)c1cccc(-c2ccccc2-n2c(C)cc(C(=O)O)c2C)c1.
What is the InChIKey of 1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is JMUDLZKJTNGBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-5-25(6-2)23(27)19-11-9-10-18(15-19)20-12-7-8-13-22(20)26-16(3)14-21(17(26)4)24(28)29/h7-15H,5-6H2,1-4H3,(H,28,29).
What are the key properties of 1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid?
1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(diethylcarbamoyl)phenyl]phenyl]-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 69123753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).