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

C24H37N3O2 — CID 45272139

IUPAC1-[(3R,4R)-1-[(2,2-dimethylcyclohexyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CC3CCCCC3(C)C)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C24H37N3O2/c1-4-26-21-10-5-6-11-22(21)27(23(26)29)20-12-14-25(15-18(20)17-28)16-19-9-7-8-13-24(19,2)3/h5-6,10-11,18-20,28H,4,7-9,12-17H2,1-3H3/t18-,19?,20+/m0/s1
InChIKeyYQLKPNPSGRHTHH-SJBAFXMYSA-N
MW399.58 g/mol
LogP3.89
Rot. Bonds5

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

1-[(3R,4R)-1-[(2,2-dimethylcyclohexyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (PubChem CID 45272139) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[(2,2-dimethylcyclohexyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(3R,4R)-1-[(2,2-dimethylcyclohexyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
PubChem CID45272139
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name1-[(3R,4R)-1-[(2,2-dimethylcyclohexyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CC3CCCCC3(C)C)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C24H37N3O2/c1-4-26-21-10-5-6-11-22(21)27(23(26)29)20-12-14-25(15-18(20)17-28)16-19-9-7-8-13-24(19,2)3/h5-6,10-11,18-20,28H,4,7-9,12-17H2,1-3H3/t18-,19?,20+/m0/s1
InChIKeyYQLKPNPSGRHTHH-SJBAFXMYSA-N
XLogP3.89
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.89
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-[(2,2-dimethylcyclohexyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[(3R,4R)-1-[(2,2-dimethylcyclohexyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (CID 45272139) is 1-[(3R,4R)-1-[(2,2-dimethylcyclohexyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[(3R,4R)-1-[(2,2-dimethylcyclohexyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[(3R,4R)-1-[(2,2-dimethylcyclohexyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n([C@@H]2CCN(CC3CCCCC3(C)C)C[C@H]2CO)c2ccccc21.
What is the InChIKey of 1-[(3R,4R)-1-[(2,2-dimethylcyclohexyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is YQLKPNPSGRHTHH-SJBAFXMYSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-4-26-21-10-5-6-11-22(21)27(23(26)29)20-12-14-25(15-18(20)17-28)16-19-9-7-8-13-24(19,2)3/h5-6,10-11,18-20,28H,4,7-9,12-17H2,1-3H3/t18-,19?,20+/m0/s1.
What are the key properties of 1-[(3R,4R)-1-[(2,2-dimethylcyclohexyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
1-[(3R,4R)-1-[(2,2-dimethylcyclohexyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 399.58 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[(2,2-dimethylcyclohexyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 45272139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).