1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one

C22H24ClN3O — CID 55790773

IUPAC1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one
SMILESO=C(CCCc1ccc(Cl)cc1)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H24ClN3O/c23-18-12-10-16(11-13-18)5-3-9-21(27)26-14-4-6-17(15-26)22-24-19-7-1-2-8-20(19)25-22/h1-2,7-8,10-13,17H,3-6,9,14-15H2,(H,24,25)
InChIKeyJKVHQNVFSGBMNF-UHFFFAOYSA-N
MW381.91 g/mol
LogP4.95
Rot. Bonds5

About 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one

1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one (PubChem CID 55790773) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one
PubChem CID55790773
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one
SMILESO=C(CCCc1ccc(Cl)cc1)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C22H24ClN3O/c23-18-12-10-16(11-13-18)5-3-9-21(27)26-14-4-6-17(15-26)22-24-19-7-1-2-8-20(19)25-22/h1-2,7-8,10-13,17H,3-6,9,14-15H2,(H,24,25)
InChIKeyJKVHQNVFSGBMNF-UHFFFAOYSA-N
XLogP4.95
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidine-2,5-dione
CID 46971035
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 55483571
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 46684083
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 94382267
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 95869645
(3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-phenylpentan-1-one
CID 56933092
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(3-bromo-4-fluorophenyl)ethanone
CID 55855920
N-[4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51728802
N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51728801
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 29128735

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one (CID 55790773) is 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one is O=C(CCCc1ccc(Cl)cc1)N1CCCC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one?
The InChIKey is JKVHQNVFSGBMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O/c23-18-12-10-16(11-13-18)5-3-9-21(27)26-14-4-6-17(15-26)22-24-19-7-1-2-8-20(19)25-22/h1-2,7-8,10-13,17H,3-6,9,14-15H2,(H,24,25).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one?
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one has a molecular weight of 381.91 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(4-chlorophenyl)butan-1-one is sourced from PubChem (CID 55790773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).