5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride

C29H50Cl3N5O4 — CID 67025967

About 5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride

5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride (PubChem CID 67025967) has the molecular formula C29H50Cl3N5O4 and a molecular weight of 639.11 g/mol. Its IUPAC name is 5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride
• PubChem CID: 67025967
• Molecular Formula: C29H50Cl3N5O4
• Molecular Weight: 639.11 g/mol
• Exact Mass: 637.29
• IUPAC Name: 5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride
• SMILES: COCCCCn1c(C2CCCCC2)nc(Cl)c1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.Cl.Cl
• InChI: InChI=1S/C29H48ClN5O4.2ClH/c1-21(2)20-35(24-17-23(18-31-19-24)28(36)33-12-15-39-16-13-33)29(37)25-26(30)32-27(22-9-5-4-6-10-22)34(25)11-7-8-14-38-3;;/h21-24,31H,4-20H2,1-3H3;2*1H/t23-,24+;;/m1../s1
• InChIKey: AROHVWDQCISLAD-WCJQCITJSA-N
• XLogP: 4.79
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.11
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride?

The IUPAC name of 5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride (CID 67025967) is 5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride.

What is the SMILES notation for 5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride?

The canonical SMILES for 5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride is COCCCCn1c(C2CCCCC2)nc(Cl)c1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.Cl.Cl.

What is the InChIKey of 5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride?

The InChIKey is AROHVWDQCISLAD-WCJQCITJSA-N. The full InChI is InChI=1S/C29H48ClN5O4.2ClH/c1-21(2)20-35(24-17-23(18-31-19-24)28(36)33-12-15-39-16-13-33)29(37)25-26(30)32-27(22-9-5-4-6-10-22)34(25)11-7-8-14-38-3;;/h21-24,31H,4-20H2,1-3H3;2*1H/t23-,24+;;/m1../s1.

What are the key properties of 5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride?

5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride has a molecular weight of 639.11 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-cyclohexyl-3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]imidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 67025967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).