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

C23H35N3O2 — CID 45266990

IUPAC1-[(3R,4R)-1-[(2,2-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CC3CCCC3(C)C)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C23H35N3O2/c1-4-25-20-9-5-6-10-21(20)26(22(25)28)19-11-13-24(14-17(19)16-27)15-18-8-7-12-23(18,2)3/h5-6,9-10,17-19,27H,4,7-8,11-16H2,1-3H3/t17-,18?,19+/m0/s1
InChIKeyUXYGPRAESTZYCT-LJJQOFDWSA-N
MW385.55 g/mol
LogP3.50
Rot. Bonds5

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

1-[(3R,4R)-1-[(2,2-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (PubChem CID 45266990) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[(2,2-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(3R,4R)-1-[(2,2-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
PubChem CID45266990
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name1-[(3R,4R)-1-[(2,2-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CC3CCCC3(C)C)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C23H35N3O2/c1-4-25-20-9-5-6-10-21(20)26(22(25)28)19-11-13-24(14-17(19)16-27)15-18-8-7-12-23(18,2)3/h5-6,9-10,17-19,27H,4,7-8,11-16H2,1-3H3/t17-,18?,19+/m0/s1
InChIKeyUXYGPRAESTZYCT-LJJQOFDWSA-N
XLogP3.50
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.50
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-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[(3R,4R)-1-[(2,2-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (CID 45266990) is 1-[(3R,4R)-1-[(2,2-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[(3R,4R)-1-[(2,2-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[(3R,4R)-1-[(2,2-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n([C@@H]2CCN(CC3CCCC3(C)C)C[C@H]2CO)c2ccccc21.
What is the InChIKey of 1-[(3R,4R)-1-[(2,2-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is UXYGPRAESTZYCT-LJJQOFDWSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-4-25-20-9-5-6-10-21(20)26(22(25)28)19-11-13-24(14-17(19)16-27)15-18-8-7-12-23(18,2)3/h5-6,9-10,17-19,27H,4,7-8,11-16H2,1-3H3/t17-,18?,19+/m0/s1.
What are the key properties of 1-[(3R,4R)-1-[(2,2-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
1-[(3R,4R)-1-[(2,2-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 385.55 g/mol, XLogP of 3.50, 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-dimethylcyclopentyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 45266990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).