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

C22H28ClN3O — CID 143816258

IUPAC1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane
SMILESCC.CC.O=C1CCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C18H16ClN3O.2C2H6/c19-15-6-5-12(22-9-7-13(23)8-10-22)11-14(15)18-20-16-3-1-2-4-17(16)21-18;2*1-2/h1-6,11H,7-10H2,(H,20,21);2*1-2H3
InChIKeyCGFZXIMWRQBAMD-UHFFFAOYSA-N
MW385.94 g/mol
LogP6.11
Rot. Bonds2

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

1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane (PubChem CID 143816258) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane
PubChem CID143816258
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane
SMILESCC.CC.O=C1CCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C18H16ClN3O.2C2H6/c19-15-6-5-12(22-9-7-13(23)8-10-22)11-14(15)18-20-16-3-1-2-4-17(16)21-18;2*1-2/h1-6,11H,7-10H2,(H,20,21);2*1-2H3
InChIKeyCGFZXIMWRQBAMD-UHFFFAOYSA-N
XLogP6.11
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 59568220
2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone
CID 59568272
2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole
CID 59568353
azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone
CID 59568258
2-[2-chloro-5-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-1H-benzimidazole
CID 141305852
[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 59568281
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 67099298
tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate
CID 59568356
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67099396
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidine-3-carboxamide
CID 77225710
2-(1H-benzimidazol-2-yl)-5-morpholin-4-ylphenol
CID 168554407
2-(4-chloro-2,5-dimethylphenyl)-1H-benzimidazole
CID 168554186

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane (CID 143816258) is 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane is CC.CC.O=C1CCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane?
The InChIKey is CGFZXIMWRQBAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O.2C2H6/c19-15-6-5-12(22-9-7-13(23)8-10-22)11-14(15)18-20-16-3-1-2-4-17(16)21-18;2*1-2/h1-6,11H,7-10H2,(H,20,21);2*1-2H3.
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane?
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane has a molecular weight of 385.94 g/mol, XLogP of 6.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane is sourced from PubChem (CID 143816258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).