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

C21H31N3O2 — CID 45268773

IUPAC1-[(3R,4R)-1-(cyclopentylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CC3CCCC3)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C21H31N3O2/c1-2-23-19-9-5-6-10-20(19)24(21(23)26)18-11-12-22(14-17(18)15-25)13-16-7-3-4-8-16/h5-6,9-10,16-18,25H,2-4,7-8,11-15H2,1H3/t17-,18+/m0/s1
InChIKeyKPCSJWDURVFKAP-ZWKOTPCHSA-N
MW357.50 g/mol
LogP2.87
Rot. Bonds5

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

1-[(3R,4R)-1-(cyclopentylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (PubChem CID 45268773) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[(3R,4R)-1-(cyclopentylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(3R,4R)-1-(cyclopentylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
PubChem CID45268773
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[(3R,4R)-1-(cyclopentylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CC3CCCC3)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C21H31N3O2/c1-2-23-19-9-5-6-10-20(19)24(21(23)26)18-11-12-22(14-17(18)15-25)13-16-7-3-4-8-16/h5-6,9-10,16-18,25H,2-4,7-8,11-15H2,1H3/t17-,18+/m0/s1
InChIKeyKPCSJWDURVFKAP-ZWKOTPCHSA-N
XLogP2.87
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.87
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-(cyclopentylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[(3R,4R)-1-(cyclopentylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (CID 45268773) is 1-[(3R,4R)-1-(cyclopentylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[(3R,4R)-1-(cyclopentylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[(3R,4R)-1-(cyclopentylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n([C@@H]2CCN(CC3CCCC3)C[C@H]2CO)c2ccccc21.
What is the InChIKey of 1-[(3R,4R)-1-(cyclopentylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is KPCSJWDURVFKAP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-2-23-19-9-5-6-10-20(19)24(21(23)26)18-11-12-22(14-17(18)15-25)13-16-7-3-4-8-16/h5-6,9-10,16-18,25H,2-4,7-8,11-15H2,1H3/t17-,18+/m0/s1.
What are the key properties of 1-[(3R,4R)-1-(cyclopentylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
1-[(3R,4R)-1-(cyclopentylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.87, 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-(cyclopentylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 45268773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).