1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one

C27H36N4O — CID 15908030

IUPAC1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one
SMILESO=c1n(Cc2ccncc2)c2ccccc2n1C1CCN(CC2CCCCCCC2)CC1
InChIInChI=1S/C27H36N4O/c32-27-30(21-23-12-16-28-17-13-23)25-10-6-7-11-26(25)31(27)24-14-18-29(19-15-24)20-22-8-4-2-1-3-5-9-22/h6-7,10-13,16-17,22,24H,1-5,8-9,14-15,18-21H2
InChIKeyGHXBGPJHUQWNGY-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.24
Rot. Bonds5

About 1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one

1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one (PubChem CID 15908030) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one
PubChem CID15908030
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one
SMILESO=c1n(Cc2ccncc2)c2ccccc2n1C1CCN(CC2CCCCCCC2)CC1
InChIInChI=1S/C27H36N4O/c32-27-30(21-23-12-16-28-17-13-23)25-10-6-7-11-26(25)31(27)24-14-18-29(19-15-24)20-22-8-4-2-1-3-5-9-22/h6-7,10-13,16-17,22,24H,1-5,8-9,14-15,18-21H2
InChIKeyGHXBGPJHUQWNGY-UHFFFAOYSA-N
XLogP5.24
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one?
The IUPAC name of 1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one (CID 15908030) is 1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one?
The canonical SMILES for 1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one is O=c1n(Cc2ccncc2)c2ccccc2n1C1CCN(CC2CCCCCCC2)CC1.
What is the InChIKey of 1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one?
The InChIKey is GHXBGPJHUQWNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O/c32-27-30(21-23-12-16-28-17-13-23)25-10-6-7-11-26(25)31(27)24-14-18-29(19-15-24)20-22-8-4-2-1-3-5-9-22/h6-7,10-13,16-17,22,24H,1-5,8-9,14-15,18-21H2.
What are the key properties of 1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one?
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one has a molecular weight of 432.61 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-(pyridin-4-ylmethyl)benzimidazol-2-one is sourced from PubChem (CID 15908030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).