4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide

C23H25Cl2N3O — CID 10296307

IUPAC4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide
SMILESCCCCCCNC(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C23H25Cl2N3O/c1-3-4-5-6-15-26-23(29)22-27-20(16-7-11-18(24)12-8-16)21(28(22)2)17-9-13-19(25)14-10-17/h7-14H,3-6,15H2,1-2H3,(H,26,29)
InChIKeyXJBUKBVGKPTQFS-UHFFFAOYSA-N
MW430.38 g/mol
LogP6.37
Rot. Bonds8

About 4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide

4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide (PubChem CID 10296307) has the molecular formula C23H25Cl2N3O and a molecular weight of 430.38 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide
PubChem CID10296307
Molecular FormulaC23H25Cl2N3O
Molecular Weight430.38 g/mol
Exact Mass429.14
IUPAC Name4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide
SMILESCCCCCCNC(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C23H25Cl2N3O/c1-3-4-5-6-15-26-23(29)22-27-20(16-7-11-18(24)12-8-16)21(28(22)2)17-9-13-19(25)14-10-17/h7-14H,3-6,15H2,1-2H3,(H,26,29)
InChIKeyXJBUKBVGKPTQFS-UHFFFAOYSA-N
XLogP6.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide?
The IUPAC name of 4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide (CID 10296307) is 4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide is CCCCCCNC(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1C.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide?
The InChIKey is XJBUKBVGKPTQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O/c1-3-4-5-6-15-26-23(29)22-27-20(16-7-11-18(24)12-8-16)21(28(22)2)17-9-13-19(25)14-10-17/h7-14H,3-6,15H2,1-2H3,(H,26,29).
What are the key properties of 4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide?
4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide has a molecular weight of 430.38 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-N-hexyl-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 10296307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).