1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one

C32H39N3O — CID 165412804

IUPAC1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one
SMILESO=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCCc2ccccc2)CC1
InChIInChI=1S/C32H39N3O/c36-32-34(24-12-10-18-28-15-5-2-6-16-28)30-19-7-8-20-31(30)35(32)29-21-25-33(26-22-29)23-11-9-17-27-13-3-1-4-14-27/h1-8,13-16,19-20,29H,9-12,17-18,21-26H2
InChIKeyQNIGCUVOZSBJKM-UHFFFAOYSA-N
MW481.68 g/mol
LogP6.49
Rot. Bonds11

About 1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one

1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one (PubChem CID 165412804) has the molecular formula C32H39N3O and a molecular weight of 481.68 g/mol. Its IUPAC name is 1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one
PubChem CID165412804
Molecular FormulaC32H39N3O
Molecular Weight481.68 g/mol
Exact Mass481.31
IUPAC Name1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one
SMILESO=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCCc2ccccc2)CC1
InChIInChI=1S/C32H39N3O/c36-32-34(24-12-10-18-28-15-5-2-6-16-28)30-19-7-8-20-31(30)35(32)29-21-25-33(26-22-29)23-11-9-17-27-13-3-1-4-14-27/h1-8,13-16,19-20,29H,9-12,17-18,21-26H2
InChIKeyQNIGCUVOZSBJKM-UHFFFAOYSA-N
XLogP6.49
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one?
The IUPAC name of 1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one (CID 165412804) is 1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one?
The canonical SMILES for 1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one is O=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCCc2ccccc2)CC1.
What is the InChIKey of 1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one?
The InChIKey is QNIGCUVOZSBJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O/c36-32-34(24-12-10-18-28-15-5-2-6-16-28)30-19-7-8-20-31(30)35(32)29-21-25-33(26-22-29)23-11-9-17-27-13-3-1-4-14-27/h1-8,13-16,19-20,29H,9-12,17-18,21-26H2.
What are the key properties of 1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one?
1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one has a molecular weight of 481.68 g/mol, XLogP of 6.49, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutyl)-3-[1-(4-phenylbutyl)piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 165412804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).