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

C23H35N3O3 — CID 15908038

IUPAC3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CC2CCCCCCC2)CC1(CO)CO
InChIInChI=1S/C23H35N3O3/c27-16-23(17-28)15-25(14-18-8-4-2-1-3-5-9-18)13-12-21(23)26-20-11-7-6-10-19(20)24-22(26)29/h6-7,10-11,18,21,27-28H,1-5,8-9,12-17H2,(H,24,29)
InChIKeyVUUVYEZAHBPNEW-UHFFFAOYSA-N
MW401.55 g/mol
LogP2.91
Rot. Bonds5

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

3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 15908038) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID15908038
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CC2CCCCCCC2)CC1(CO)CO
InChIInChI=1S/C23H35N3O3/c27-16-23(17-28)15-25(14-18-8-4-2-1-3-5-9-18)13-12-21(23)26-20-11-7-6-10-19(20)24-22(26)29/h6-7,10-11,18,21,27-28H,1-5,8-9,12-17H2,(H,24,29)
InChIKeyVUUVYEZAHBPNEW-UHFFFAOYSA-N
XLogP2.91
TPSA81.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(cyclooctylmethyl)-4-(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21186503
ethyl (3R,4R)-1-(cyclooctylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-3-carboxylate
CID 10525802
3-[1-[[3-(aminomethyl)cyclohexyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968406
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 57054370
3-[1-(2-phenylethyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 21262755
N-(cyclopentylmethyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 172967857
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
3-[1-[(2-methylcyclopropyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968394
1-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]cyclopropane-1-carbonitrile
CID 172967768
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-hydroxybenzimidazol-2-one
CID 21186441
N,N-dimethyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 51078345
3-[1-[4-(4-fluorophenyl)-4-phenylbutyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58160538

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one (CID 15908038) is 3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(CC2CCCCCCC2)CC1(CO)CO.
What is the InChIKey of 3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is VUUVYEZAHBPNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3/c27-16-23(17-28)15-25(14-18-8-4-2-1-3-5-9-18)13-12-21(23)26-20-11-7-6-10-19(20)24-22(26)29/h6-7,10-11,18,21,27-28H,1-5,8-9,12-17H2,(H,24,29).
What are the key properties of 3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 401.55 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclooctylmethyl)-3,3-bis(hydroxymethyl)piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 15908038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).