3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one

C33H36Cl2N4O2 — CID 67624937

About 3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 67624937) has the molecular formula C33H36Cl2N4O2 and a molecular weight of 591.58 g/mol. Its IUPAC name is 3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 67624937
• Molecular Formula: C33H36Cl2N4O2
• Molecular Weight: 591.58 g/mol
• Exact Mass: 590.22
• IUPAC Name: 3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: O=C(c1ccccc1)N1CC(CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC(c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C33H36Cl2N4O2/c34-28-13-12-25(20-29(28)35)26-19-23(21-38(22-26)32(40)24-8-2-1-3-9-24)7-6-16-37-17-14-27(15-18-37)39-31-11-5-4-10-30(31)36-33(39)41/h1-5,8-13,20,23,26-27H,6-7,14-19,21-22H2,(H,36,41)
• InChIKey: CYNPSSNLXKHSBW-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 61.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 67624937) is 3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(c1ccccc1)N1CC(CCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC(c2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of 3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is CYNPSSNLXKHSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N4O2/c34-28-13-12-25(20-29(28)35)26-19-23(21-38(22-26)32(40)24-8-2-1-3-9-24)7-6-16-37-17-14-27(15-18-37)39-31-11-5-4-10-30(31)36-33(39)41/h1-5,8-13,20,23,26-27H,6-7,14-19,21-22H2,(H,36,41).

What are the key properties of 3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 591.58 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[1-benzoyl-5-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 67624937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).