1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide

C24H28N4O2 — CID 11058560

IUPAC1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCC=C2C(=O)N(CC)c2ccccc2C)cc1
InChIInChI=1S/C24H28N4O2/c1-3-28(21-10-5-4-7-16(21)2)24(30)20-9-6-8-19(20)23(29)27-15-17-11-13-18(14-12-17)22(25)26/h4-5,7,9-14,19H,3,6,8,15H2,1-2H3,(H3,25,26)(H,27,29)
InChIKeyNJGPDQLGDYYKHI-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.28
Rot. Bonds7

About 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide

1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide (PubChem CID 11058560) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide
PubChem CID11058560
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCC=C2C(=O)N(CC)c2ccccc2C)cc1
InChIInChI=1S/C24H28N4O2/c1-3-28(21-10-5-4-7-16(21)2)24(30)20-9-6-8-19(20)23(29)27-15-17-11-13-18(14-12-17)22(25)26/h4-5,7,9-14,19H,3,6,8,15H2,1-2H3,(H3,25,26)(H,27,29)
InChIKeyNJGPDQLGDYYKHI-UHFFFAOYSA-N
XLogP3.28
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.28
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-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide?
The IUPAC name of 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide (CID 11058560) is 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide?
The canonical SMILES for 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide is [H]/N=C(\N)c1ccc(CNC(=O)C2CCC=C2C(=O)N(CC)c2ccccc2C)cc1.
What is the InChIKey of 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide?
The InChIKey is NJGPDQLGDYYKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-3-28(21-10-5-4-7-16(21)2)24(30)20-9-6-8-19(20)23(29)27-15-17-11-13-18(14-12-17)22(25)26/h4-5,7,9-14,19H,3,6,8,15H2,1-2H3,(H3,25,26)(H,27,29).
What are the key properties of 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide?
1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide has a molecular weight of 404.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-ethyl-2-N-(2-methylphenyl)cyclopent-2-ene-1,2-dicarboxamide is sourced from PubChem (CID 11058560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).