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

C21H33N3O2 — CID 45266984

IUPAC1-[(3R,4R)-1-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CCC(C)(C)C)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C21H33N3O2/c1-5-23-18-8-6-7-9-19(18)24(20(23)26)17-10-12-22(14-16(17)15-25)13-11-21(2,3)4/h6-9,16-17,25H,5,10-15H2,1-4H3/t16-,17+/m0/s1
InChIKeySEQKVROZYRULCC-DLBZAZTESA-N
MW359.51 g/mol
LogP3.11
Rot. Bonds5

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

1-[(3R,4R)-1-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (PubChem CID 45266984) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[(3R,4R)-1-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(3R,4R)-1-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
PubChem CID45266984
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-[(3R,4R)-1-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CCC(C)(C)C)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C21H33N3O2/c1-5-23-18-8-6-7-9-19(18)24(20(23)26)17-10-12-22(14-16(17)15-25)13-11-21(2,3)4/h6-9,16-17,25H,5,10-15H2,1-4H3/t16-,17+/m0/s1
InChIKeySEQKVROZYRULCC-DLBZAZTESA-N
XLogP3.11
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.11
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-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[(3R,4R)-1-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (CID 45266984) is 1-[(3R,4R)-1-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[(3R,4R)-1-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[(3R,4R)-1-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n([C@@H]2CCN(CCC(C)(C)C)C[C@H]2CO)c2ccccc21.
What is the InChIKey of 1-[(3R,4R)-1-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is SEQKVROZYRULCC-DLBZAZTESA-N. The full InChI is InChI=1S/C21H33N3O2/c1-5-23-18-8-6-7-9-19(18)24(20(23)26)17-10-12-22(14-16(17)15-25)13-11-21(2,3)4/h6-9,16-17,25H,5,10-15H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of 1-[(3R,4R)-1-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
1-[(3R,4R)-1-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 359.51 g/mol, XLogP of 3.11, 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-(3,3-dimethylbutyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 45266984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).