4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide

C21H22N2O — CID 748196

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide
SMILESCCc1ccccc1NC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C21H22N2O/c1-4-17-7-5-6-8-20(17)22-21(24)18-11-13-19(14-12-18)23-15(2)9-10-16(23)3/h5-14H,4H2,1-3H3,(H,22,24)
InChIKeyRUHOFSDPDDYBMW-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.91
Rot. Bonds4

About 4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide (PubChem CID 748196) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide
PubChem CID748196
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide
SMILESCCc1ccccc1NC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C21H22N2O/c1-4-17-7-5-6-8-20(17)22-21(24)18-11-13-19(14-12-18)23-15(2)9-10-16(23)3/h5-14H,4H2,1-3H3,(H,22,24)
InChIKeyRUHOFSDPDDYBMW-UHFFFAOYSA-N
XLogP4.91
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide (CID 748196) is 4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide is CCc1ccccc1NC(=O)c1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide?
The InChIKey is RUHOFSDPDDYBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-4-17-7-5-6-8-20(17)22-21(24)18-11-13-19(14-12-18)23-15(2)9-10-16(23)3/h5-14H,4H2,1-3H3,(H,22,24).
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide has a molecular weight of 318.42 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-(2-ethylphenyl)benzamide is sourced from PubChem (CID 748196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).