4-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide

C27H40ClN5O4 — CID 58355303

About 4-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide

4-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide (PubChem CID 58355303) has the molecular formula C27H40ClN5O4 and a molecular weight of 534.10 g/mol. Its IUPAC name is 4-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
• PubChem CID: 58355303
• Molecular Formula: C27H40ClN5O4
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.28
• IUPAC Name: 4-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
• SMILES: COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2c(Cl)cccc21
• InChI: InChI=1S/C27H40ClN5O4/c1-19(2)18-33(21-15-20(16-29-17-21)26(34)31-10-13-37-14-11-31)27(35)25-30-24-22(28)7-6-8-23(24)32(25)9-4-5-12-36-3/h6-8,19-21,29H,4-5,9-18H2,1-3H3/t20-,21+/m1/s1
• InChIKey: ZQKLRXREEGUYNL-RTWAWAEBSA-N
• XLogP: 3.05
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	3.05
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 4-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide?

The IUPAC name of 4-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide (CID 58355303) is 4-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide.

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

The canonical SMILES for 4-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nc2c(Cl)cccc21.

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

The InChIKey is ZQKLRXREEGUYNL-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H40ClN5O4/c1-19(2)18-33(21-15-20(16-29-17-21)26(34)31-10-13-37-14-11-31)27(35)25-30-24-22(28)7-6-8-23(24)32(25)9-4-5-12-36-3/h6-8,19-21,29H,4-5,9-18H2,1-3H3/t20-,21+/m1/s1.

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

4-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide has a molecular weight of 534.10 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide is sourced from PubChem (CID 58355303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).