methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate

C30H30N4O4 — CID 19376747

About methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate

methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate (PubChem CID 19376747) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate
• PubChem CID: 19376747
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate
• SMILES: [H]/N=C(\N)c1cc(C(=O)OC)ccc1-c1cn(C)c(-c2ccc(CCC(=O)OCCc3ccccc3)cc2)n1
• InChI: InChI=1S/C30H30N4O4/c1-34-19-26(24-14-13-23(30(36)37-2)18-25(24)28(31)32)33-29(34)22-11-8-21(9-12-22)10-15-27(35)38-17-16-20-6-4-3-5-7-20/h3-9,11-14,18-19H,10,15-17H2,1-2H3,(H3,31,32)
• InChIKey: TZCRFHVLUJEMSN-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 120.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate?

The IUPAC name of methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate (CID 19376747) is methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate.

What is the SMILES notation for methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate?

The canonical SMILES for methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate is [H]/N=C(\N)c1cc(C(=O)OC)ccc1-c1cn(C)c(-c2ccc(CCC(=O)OCCc3ccccc3)cc2)n1.

What is the InChIKey of methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate?

The InChIKey is TZCRFHVLUJEMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-34-19-26(24-14-13-23(30(36)37-2)18-25(24)28(31)32)33-29(34)22-11-8-21(9-12-22)10-15-27(35)38-17-16-20-6-4-3-5-7-20/h3-9,11-14,18-19H,10,15-17H2,1-2H3,(H3,31,32).

What are the key properties of methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate?

methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate has a molecular weight of 510.59 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-carbamimidoyl-4-[1-methyl-2-[4-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]imidazol-4-yl]benzoate is sourced from PubChem (CID 19376747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).