4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide

C21H20N4O3 — CID 27683580

IUPAC4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide
SMILESCc1cc(C(=O)NNC(=O)c2ccc(C(N)=O)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H20N4O3/c1-13-12-18(14(2)25(13)17-6-4-3-5-7-17)21(28)24-23-20(27)16-10-8-15(9-11-16)19(22)26/h3-12H,1-2H3,(H2,22,26)(H,23,27)(H,24,28)
InChIKeyHHRMLZZFYCRXPA-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.27
Rot. Bonds4

About 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide

4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide (PubChem CID 27683580) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide.

Molecular Properties

Compound Name4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide
PubChem CID27683580
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide
SMILESCc1cc(C(=O)NNC(=O)c2ccc(C(N)=O)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H20N4O3/c1-13-12-18(14(2)25(13)17-6-4-3-5-7-17)21(28)24-23-20(27)16-10-8-15(9-11-16)19(22)26/h3-12H,1-2H3,(H2,22,26)(H,23,27)(H,24,28)
InChIKeyHHRMLZZFYCRXPA-UHFFFAOYSA-N
XLogP2.27
TPSA106.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide?
The IUPAC name of 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide (CID 27683580) is 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide.
What is the SMILES notation for 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide?
The canonical SMILES for 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide is Cc1cc(C(=O)NNC(=O)c2ccc(C(N)=O)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide?
The InChIKey is HHRMLZZFYCRXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-12-18(14(2)25(13)17-6-4-3-5-7-17)21(28)24-23-20(27)16-10-8-15(9-11-16)19(22)26/h3-12H,1-2H3,(H2,22,26)(H,23,27)(H,24,28).
What are the key properties of 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide?
4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide has a molecular weight of 376.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide is sourced from PubChem (CID 27683580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).