1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone

C30H37N3O — CID 91273650

IUPAC1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)C1CCCN(c2ccc(C3CCC3)c(-c3nc4ccccc4[nH]3)c2)C1
InChIInChI=1S/C30H37N3O/c34-29(18-21-8-2-1-3-9-21)23-12-7-17-33(20-23)24-15-16-25(22-10-6-11-22)26(19-24)30-31-27-13-4-5-14-28(27)32-30/h4-5,13-16,19,21-23H,1-3,6-12,17-18,20H2,(H,31,32)
InChIKeyBGGIURFZKFGQFZ-UHFFFAOYSA-N
MW455.65 g/mol
LogP7.25
Rot. Bonds6

About 1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone

1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone (PubChem CID 91273650) has the molecular formula C30H37N3O and a molecular weight of 455.65 g/mol. Its IUPAC name is 1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone
PubChem CID91273650
Molecular FormulaC30H37N3O
Molecular Weight455.65 g/mol
Exact Mass455.29
IUPAC Name1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)C1CCCN(c2ccc(C3CCC3)c(-c3nc4ccccc4[nH]3)c2)C1
InChIInChI=1S/C30H37N3O/c34-29(18-21-8-2-1-3-9-21)23-12-7-17-33(20-23)24-15-16-25(22-10-6-11-22)26(19-24)30-31-27-13-4-5-14-28(27)32-30/h4-5,13-16,19,21-23H,1-3,6-12,17-18,20H2,(H,31,32)
InChIKeyBGGIURFZKFGQFZ-UHFFFAOYSA-N
XLogP7.25
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone with MolForge

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Related Compounds

[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 67099298
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidine-3-carboxamide
CID 77225710
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67099396
2-[2-chloro-5-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-1H-benzimidazole
CID 141305852
azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone
CID 59568258
(3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride
CID 66977468
2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone
CID 59568272
[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 59568281
2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 59568220
[(3S)-1-(1H-benzimidazol-2-yl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92716106
[1-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 66977599
N-cycloheptyl-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide
CID 53070379

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone (CID 91273650) is 1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone is O=C(CC1CCCCC1)C1CCCN(c2ccc(C3CCC3)c(-c3nc4ccccc4[nH]3)c2)C1.
What is the InChIKey of 1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone?
The InChIKey is BGGIURFZKFGQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O/c34-29(18-21-8-2-1-3-9-21)23-12-7-17-33(20-23)24-15-16-25(22-10-6-11-22)26(19-24)30-31-27-13-4-5-14-28(27)32-30/h4-5,13-16,19,21-23H,1-3,6-12,17-18,20H2,(H,31,32).
What are the key properties of 1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone?
1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone has a molecular weight of 455.65 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(1H-benzimidazol-2-yl)-4-cyclobutylphenyl]piperidin-3-yl]-2-cyclohexylethanone is sourced from PubChem (CID 91273650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).