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

C22H33N3O2 — CID 21186503

IUPAC3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1(CO)CCN(CC2CCCCCCC2)CC1
InChIInChI=1S/C22H33N3O2/c26-17-22(25-20-11-7-6-10-19(20)23-21(25)27)12-14-24(15-13-22)16-18-8-4-2-1-3-5-9-18/h6-7,10-11,18,26H,1-5,8-9,12-17H2,(H,23,27)
InChIKeyBYMKDYZNKZAXFF-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.47
Rot. Bonds4

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

3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 21186503) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID21186503
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1(CO)CCN(CC2CCCCCCC2)CC1
InChIInChI=1S/C22H33N3O2/c26-17-22(25-20-11-7-6-10-19(20)23-21(25)27)12-14-24(15-13-22)16-18-8-4-2-1-3-5-9-18/h6-7,10-11,18,26H,1-5,8-9,12-17H2,(H,23,27)
InChIKeyBYMKDYZNKZAXFF-UHFFFAOYSA-N
XLogP3.47
TPSA61.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 21186503) is 3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1(CO)CCN(CC2CCCCCCC2)CC1.
What is the InChIKey of 3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is BYMKDYZNKZAXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c26-17-22(25-20-11-7-6-10-19(20)23-21(25)27)12-14-24(15-13-22)16-18-8-4-2-1-3-5-9-18/h6-7,10-11,18,26H,1-5,8-9,12-17H2,(H,23,27).
What are the key properties of 3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 371.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 21186503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).