4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide

C27H33ClN6O2 — CID 91255488

About 4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide

4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide (PubChem CID 91255488) has the molecular formula C27H33ClN6O2 and a molecular weight of 509.05 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide
• PubChem CID: 91255488
• Molecular Formula: C27H33ClN6O2
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.24
• IUPAC Name: 4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide
• SMILES: COc1cc(/N=C(\N)N=C(C(C)C(=O)C(C)(C)c2ccc(Cl)cc2)N(C)C)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H33ClN6O2/c1-17-15-34(16-30-17)22-13-12-21(14-23(22)36-7)31-26(29)32-25(33(5)6)18(2)24(35)27(3,4)19-8-10-20(28)11-9-19/h8-16,18H,1-7H3,(H2,29,31)
• InChIKey: NXRKRRIUTYURNY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 98.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide?

The IUPAC name of 4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide (CID 91255488) is 4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide.

What is the SMILES notation for 4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide?

The canonical SMILES for 4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide is COc1cc(/N=C(\N)N=C(C(C)C(=O)C(C)(C)c2ccc(Cl)cc2)N(C)C)ccc1-n1cnc(C)c1.

What is the InChIKey of 4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide?

The InChIKey is NXRKRRIUTYURNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O2/c1-17-15-34(16-30-17)22-13-12-21(14-23(22)36-7)31-26(29)32-25(33(5)6)18(2)24(35)27(3,4)19-8-10-20(28)11-9-19/h8-16,18H,1-7H3,(H2,29,31).

What are the key properties of 4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide?

4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide has a molecular weight of 509.05 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-N'-[N'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbamimidoyl]-N,N,2,4-tetramethyl-3-oxopentanimidamide is sourced from PubChem (CID 91255488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).