1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one

C23H35N3O2 — CID 155533462

IUPAC1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(C3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C23H35N3O2/c1-2-25-21-12-8-9-13-22(21)26(23(25)28)20-14-15-24(16-18(20)17-27)19-10-6-4-3-5-7-11-19/h8-9,12-13,18-20,27H,2-7,10-11,14-17H2,1H3/t18-,20+/m0/s1
InChIKeyGAHHIVYSBCUTKD-AZUAARDMSA-N
MW385.55 g/mol
LogP3.79
Rot. Bonds4

About 1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one

1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (PubChem CID 155533462) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
PubChem CID155533462
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(C3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C23H35N3O2/c1-2-25-21-12-8-9-13-22(21)26(23(25)28)20-14-15-24(16-18(20)17-27)19-10-6-4-3-5-7-11-19/h8-9,12-13,18-20,27H,2-7,10-11,14-17H2,1H3/t18-,20+/m0/s1
InChIKeyGAHHIVYSBCUTKD-AZUAARDMSA-N
XLogP3.79
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (CID 155533462) is 1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n([C@@H]2CCN(C3CCCCCCC3)C[C@H]2CO)c2ccccc21.
What is the InChIKey of 1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is GAHHIVYSBCUTKD-AZUAARDMSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-2-25-21-12-8-9-13-22(21)26(23(25)28)20-14-15-24(16-18(20)17-27)19-10-6-4-3-5-7-11-19/h8-9,12-13,18-20,27H,2-7,10-11,14-17H2,1H3/t18-,20+/m0/s1.
What are the key properties of 1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 385.55 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-cyclooctyl-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 155533462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).