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

C26H34ClN3O — CID 174229465

IUPAC1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
SMILESO=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCCCl)CC1
InChIInChI=1S/C26H34ClN3O/c27-17-7-9-18-28-20-15-23(16-21-28)30-25-14-5-4-13-24(25)29(26(30)31)19-8-6-12-22-10-2-1-3-11-22/h1-5,10-11,13-14,23H,6-9,12,15-21H2
InChIKeyIRWLQAQDGRLSDW-UHFFFAOYSA-N
MW440.03 g/mol
LogP5.48
Rot. Bonds10

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

1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one (PubChem CID 174229465) has the molecular formula C26H34ClN3O and a molecular weight of 440.03 g/mol. Its IUPAC name is 1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
PubChem CID174229465
Molecular FormulaC26H34ClN3O
Molecular Weight440.03 g/mol
Exact Mass439.24
IUPAC Name1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
SMILESO=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCCCl)CC1
InChIInChI=1S/C26H34ClN3O/c27-17-7-9-18-28-20-15-23(16-21-28)30-25-14-5-4-13-24(25)29(26(30)31)19-8-6-12-22-10-2-1-3-11-22/h1-5,10-11,13-14,23H,6-9,12,15-21H2
InChIKeyIRWLQAQDGRLSDW-UHFFFAOYSA-N
XLogP5.48
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one?
The IUPAC name of 1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one (CID 174229465) is 1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one.
What is the SMILES notation for 1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one?
The canonical SMILES for 1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one is O=c1n(CCCCc2ccccc2)c2ccccc2n1C1CCN(CCCCCl)CC1.
What is the InChIKey of 1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one?
The InChIKey is IRWLQAQDGRLSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O/c27-17-7-9-18-28-20-15-23(16-21-28)30-25-14-5-4-13-24(25)29(26(30)31)19-8-6-12-22-10-2-1-3-11-22/h1-5,10-11,13-14,23H,6-9,12,15-21H2.
What are the key properties of 1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one?
1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one has a molecular weight of 440.03 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one is sourced from PubChem (CID 174229465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).