(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride

C27H34ClN3O6 — CID 67640455

About (4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride

(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride (PubChem CID 67640455) has the molecular formula C27H34ClN3O6 and a molecular weight of 532.04 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: (4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride
• PubChem CID: 67640455
• Molecular Formula: C27H34ClN3O6
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.21
• IUPAC Name: (4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)N(CCCOC)CCC(=O)OCC)cc2)cc1
• InChI: InChI=1S/C27H33N3O6.ClH/c1-4-35-24(31)14-16-30(15-5-17-34-3)26(32)19(2)18-20-6-8-22(9-7-20)27(33)36-23-12-10-21(11-13-23)25(28)29;/h6-13,18H,4-5,14-17H2,1-3H3,(H3,28,29);1H
• InChIKey: ZIOYMZXFKAEHIA-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 132.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride?

The IUPAC name of (4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride (CID 67640455) is (4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride.

What is the SMILES notation for (4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride?

The canonical SMILES for (4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)N(CCCOC)CCC(=O)OCC)cc2)cc1.

What is the InChIKey of (4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride?

The InChIKey is ZIOYMZXFKAEHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6.ClH/c1-4-35-24(31)14-16-30(15-5-17-34-3)26(32)19(2)18-20-6-8-22(9-7-20)27(33)36-23-12-10-21(11-13-23)25(28)29;/h6-13,18H,4-5,14-17H2,1-3H3,(H3,28,29);1H.

What are the key properties of (4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride?

(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride has a molecular weight of 532.04 g/mol, XLogP of 3.83, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride is sourced from PubChem (CID 67640455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).