1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide

C25H30N4O4 — CID 10874054

IUPAC1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCC=C2C(=O)N(CC)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C25H30N4O4/c1-4-29(18-12-19(32-2)14-20(13-18)33-3)25(31)22-7-5-6-21(22)24(30)28-15-16-8-10-17(11-9-16)23(26)27/h7-14,21H,4-6,15H2,1-3H3,(H3,26,27)(H,28,30)
InChIKeyZYNLHKRATRATAC-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.99
Rot. Bonds9

About 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide

1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide (PubChem CID 10874054) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide
PubChem CID10874054
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCC=C2C(=O)N(CC)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C25H30N4O4/c1-4-29(18-12-19(32-2)14-20(13-18)33-3)25(31)22-7-5-6-21(22)24(30)28-15-16-8-10-17(11-9-16)23(26)27/h7-14,21H,4-6,15H2,1-3H3,(H3,26,27)(H,28,30)
InChIKeyZYNLHKRATRATAC-UHFFFAOYSA-N
XLogP2.99
TPSA117.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide?
The IUPAC name of 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide (CID 10874054) is 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide?
The canonical SMILES for 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide is [H]/N=C(\N)c1ccc(CNC(=O)C2CCC=C2C(=O)N(CC)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide?
The InChIKey is ZYNLHKRATRATAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-4-29(18-12-19(32-2)14-20(13-18)33-3)25(31)22-7-5-6-21(22)24(30)28-15-16-8-10-17(11-9-16)23(26)27/h7-14,21H,4-6,15H2,1-3H3,(H3,26,27)(H,28,30).
What are the key properties of 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide?
1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide has a molecular weight of 450.54 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-carbamimidoylphenyl)methyl]-2-N-(3,5-dimethoxyphenyl)-2-N-ethylcyclopent-2-ene-1,2-dicarboxamide is sourced from PubChem (CID 10874054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).