1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one

C25H39N3O3 — CID 69240540

IUPAC1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one
SMILESCOC(C)n1c(=O)n(C2CCN(CC3CCCCCCC3)CC2CO)c2ccccc21
InChIInChI=1S/C25H39N3O3/c1-19(31-2)27-23-12-8-9-13-24(23)28(25(27)30)22-14-15-26(17-21(22)18-29)16-20-10-6-4-3-5-7-11-20/h8-9,12-13,19-22,29H,3-7,10-11,14-18H2,1-2H3
InChIKeyXIQCLEWVYLTCRJ-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.18
Rot. Bonds6

About 1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one

1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one (PubChem CID 69240540) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one
PubChem CID69240540
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one
SMILESCOC(C)n1c(=O)n(C2CCN(CC3CCCCCCC3)CC2CO)c2ccccc21
InChIInChI=1S/C25H39N3O3/c1-19(31-2)27-23-12-8-9-13-24(23)28(25(27)30)22-14-15-26(17-21(22)18-29)16-20-10-6-4-3-5-7-11-20/h8-9,12-13,19-22,29H,3-7,10-11,14-18H2,1-2H3
InChIKeyXIQCLEWVYLTCRJ-UHFFFAOYSA-N
XLogP4.18
TPSA59.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one?
The IUPAC name of 1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one (CID 69240540) is 1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one?
The canonical SMILES for 1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one is COC(C)n1c(=O)n(C2CCN(CC3CCCCCCC3)CC2CO)c2ccccc21.
What is the InChIKey of 1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one?
The InChIKey is XIQCLEWVYLTCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-19(31-2)27-23-12-8-9-13-24(23)28(25(27)30)22-14-15-26(17-21(22)18-29)16-20-10-6-4-3-5-7-11-20/h8-9,12-13,19-22,29H,3-7,10-11,14-18H2,1-2H3.
What are the key properties of 1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one?
1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one has a molecular weight of 429.61 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-(1-methoxyethyl)benzimidazol-2-one is sourced from PubChem (CID 69240540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).