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

C22H26ClN3O2 — CID 110168481

IUPAC3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CC(O)CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H26ClN3O2/c23-17-8-5-16(6-9-17)7-10-19(27)15-25-13-11-18(12-14-25)26-21-4-2-1-3-20(21)24-22(26)28/h1-6,8-9,18-19,27H,7,10-15H2,(H,24,28)
InChIKeyMZBNNMHHYZOERW-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.61
Rot. Bonds6

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

3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 110168481) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID110168481
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CC(O)CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H26ClN3O2/c23-17-8-5-16(6-9-17)7-10-19(27)15-25-13-11-18(12-14-25)26-21-4-2-1-3-20(21)24-22(26)28/h1-6,8-9,18-19,27H,7,10-15H2,(H,24,28)
InChIKeyMZBNNMHHYZOERW-UHFFFAOYSA-N
XLogP3.61
TPSA61.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 110168464
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
3-[1-[2-hydroxy-3-(oxan-4-yloxy)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 126785090
3-[1-(4-chlorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 27184460
3-[1-(2-hydroxy-2-naphthalen-2-ylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 12915864
3-[1-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 126772981
3-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968462
3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid
CID 110168486
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 57054370
3-[1-[2-(3,4-dihydroxyphenyl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrobromide
CID 12811312
4-chloro-N-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]benzamide
CID 17436936
3-[1-[1-(4-chlorobenzoyl)piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 142654855

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 110168481) is 3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(CC(O)CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is MZBNNMHHYZOERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c23-17-8-5-16(6-9-17)7-10-19(27)15-25-13-11-18(12-14-25)26-21-4-2-1-3-20(21)24-22(26)28/h1-6,8-9,18-19,27H,7,10-15H2,(H,24,28).
What are the key properties of 3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 399.92 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-chlorophenyl)-2-hydroxybutyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 110168481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).