3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one

C16H21N3O4 — CID 138036070

IUPAC3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one
SMILESCCn1c(=O)[nH]c2cc(C(=O)N3CCCC(O)(CO)C3)ccc21
InChIInChI=1S/C16H21N3O4/c1-2-19-13-5-4-11(8-12(13)17-15(19)22)14(21)18-7-3-6-16(23,9-18)10-20/h4-5,8,20,23H,2-3,6-7,9-10H2,1H3,(H,17,22)
InChIKeyJPHSIZPFNQCIFN-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.31
Rot. Bonds3

About 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one

3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one (PubChem CID 138036070) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one
PubChem CID138036070
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one
SMILESCCn1c(=O)[nH]c2cc(C(=O)N3CCCC(O)(CO)C3)ccc21
InChIInChI=1S/C16H21N3O4/c1-2-19-13-5-4-11(8-12(13)17-15(19)22)14(21)18-7-3-6-16(23,9-18)10-20/h4-5,8,20,23H,2-3,6-7,9-10H2,1H3,(H,17,22)
InChIKeyJPHSIZPFNQCIFN-UHFFFAOYSA-N
XLogP0.31
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one
CID 136553480
3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one
CID 70758317
[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1H-indol-2-yl)methanone
CID 95718598
3-ethyl-7-(9-methyl-6-azaspiro[3.5]nonane-6-carbonyl)-1H-quinazoline-2,4-dione
CID 127729496
(3aS,6aR)-2-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682219
1,3-benzothiazol-6-yl-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56910797
[(3R)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 95720301
[2-(ethylamino)pyrimidin-5-yl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56898987
[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-quinolin-3-ylmethanone
CID 56890746
7-[4-(aminomethyl)piperidine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione;hydrochloride
CID 119423703
3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one
CID 70729310
3-cyclopentyl-6-[3-methoxy-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one
CID 139012625

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one (CID 138036070) is 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one is CCn1c(=O)[nH]c2cc(C(=O)N3CCCC(O)(CO)C3)ccc21.
What is the InChIKey of 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one?
The InChIKey is JPHSIZPFNQCIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-19-13-5-4-11(8-12(13)17-15(19)22)14(21)18-7-3-6-16(23,9-18)10-20/h4-5,8,20,23H,2-3,6-7,9-10H2,1H3,(H,17,22).
What are the key properties of 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one?
3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one has a molecular weight of 319.36 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 138036070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).