[1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol

C27H34ClN3O — CID 53319615

IUPAC[1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol
SMILESOCC1(N2CCC(n3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)CCCCCCC1
InChIInChI=1S/C27H34ClN3O/c28-22-12-10-21(11-13-22)26-29-24-8-4-5-9-25(24)31(26)23-14-18-30(19-15-23)27(20-32)16-6-2-1-3-7-17-27/h4-5,8-13,23,32H,1-3,6-7,14-20H2
InChIKeyKZTUYUYFDWCBMR-UHFFFAOYSA-N
MW452.04 g/mol
LogP6.47
Rot. Bonds4

About [1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol

[1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol (PubChem CID 53319615) has the molecular formula C27H34ClN3O and a molecular weight of 452.04 g/mol. Its IUPAC name is [1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol.

Molecular Properties

Compound Name[1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol
PubChem CID53319615
Molecular FormulaC27H34ClN3O
Molecular Weight452.04 g/mol
Exact Mass451.24
IUPAC Name[1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol
SMILESOCC1(N2CCC(n3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)CCCCCCC1
InChIInChI=1S/C27H34ClN3O/c28-22-12-10-21(11-13-22)26-29-24-8-4-5-9-25(24)31(26)23-14-18-30(19-15-23)27(20-32)16-6-2-1-3-7-17-27/h4-5,8-13,23,32H,1-3,6-7,14-20H2
InChIKeyKZTUYUYFDWCBMR-UHFFFAOYSA-N
XLogP6.47
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.04
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol?
The IUPAC name of [1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol (CID 53319615) is [1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol.
What is the SMILES notation for [1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol?
The canonical SMILES for [1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol is OCC1(N2CCC(n3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)CCCCCCC1.
What is the InChIKey of [1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol?
The InChIKey is KZTUYUYFDWCBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O/c28-22-12-10-21(11-13-22)26-29-24-8-4-5-9-25(24)31(26)23-14-18-30(19-15-23)27(20-32)16-6-2-1-3-7-17-27/h4-5,8-13,23,32H,1-3,6-7,14-20H2.
What are the key properties of [1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol?
[1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol has a molecular weight of 452.04 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(4-chlorophenyl)benzimidazol-1-yl]piperidin-1-yl]cyclooctyl]methanol is sourced from PubChem (CID 53319615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).