4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide

C29H43N5O5 — CID 58355369

About 4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide

4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide (PubChem CID 58355369) has the molecular formula C29H43N5O5 and a molecular weight of 541.69 g/mol. Its IUPAC name is 4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide
• PubChem CID: 58355369
• Molecular Formula: C29H43N5O5
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.33
• IUPAC Name: 4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide
• SMILES: COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)[nH]c(=O)n1-c1ccccc1
• InChI: InChI=1S/C29H43N5O5/c1-21(2)20-33(24-17-22(18-30-19-24)27(35)32-12-15-39-16-13-32)28(36)26-25(11-7-8-14-38-3)34(29(37)31-26)23-9-5-4-6-10-23/h4-6,9-10,21-22,24,30H,7-8,11-20H2,1-3H3,(H,31,37)/t22-,24+/m1/s1
• InChIKey: HLSYMDQBGYIMMD-VWNXMTODSA-N
• XLogP: 2.07
• TPSA: 108.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
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 4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide?

The IUPAC name of 4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide (CID 58355369) is 4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide.

What is the SMILES notation for 4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide?

The canonical SMILES for 4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide is COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)[nH]c(=O)n1-c1ccccc1.

What is the InChIKey of 4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide?

The InChIKey is HLSYMDQBGYIMMD-VWNXMTODSA-N. The full InChI is InChI=1S/C29H43N5O5/c1-21(2)20-33(24-17-22(18-30-19-24)27(35)32-12-15-39-16-13-32)28(36)26-25(11-7-8-14-38-3)34(29(37)31-26)23-9-5-4-6-10-23/h4-6,9-10,21-22,24,30H,7-8,11-20H2,1-3H3,(H,31,37)/t22-,24+/m1/s1.

What are the key properties of 4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide?

4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide has a molecular weight of 541.69 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 58355369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).