1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide

C22H24N4O — CID 24856467

IUPAC1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C22H24N4O/c1-15-12-20(16(2)26(15)14-18-6-4-3-5-7-18)22(27)25-13-17-8-10-19(11-9-17)21(23)24/h3-12H,13-14H2,1-2H3,(H3,23,24)(H,25,27)
InChIKeyQZFWJVBLYPSQCQ-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.37
Rot. Bonds6

About 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide

1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 24856467) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID24856467
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C22H24N4O/c1-15-12-20(16(2)26(15)14-18-6-4-3-5-7-18)22(27)25-13-17-8-10-19(11-9-17)21(23)24/h3-12H,13-14H2,1-2H3,(H3,23,24)(H,25,27)
InChIKeyQZFWJVBLYPSQCQ-UHFFFAOYSA-N
XLogP3.37
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide (CID 24856467) is 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1.
What is the InChIKey of 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is QZFWJVBLYPSQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-15-12-20(16(2)26(15)14-18-6-4-3-5-7-18)22(27)25-13-17-8-10-19(11-9-17)21(23)24/h3-12H,13-14H2,1-2H3,(H3,23,24)(H,25,27).
What are the key properties of 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 24856467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).