5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one

C24H31N3O4 — CID 154976939

IUPAC5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
SMILESCCOC(C)(O)Cn1c(C2CCOCC2)nc2ccc(-c3cc(C)c(=O)n(C)c3)cc21
InChIInChI=1S/C24H31N3O4/c1-5-31-24(3,29)15-27-21-13-18(19-12-16(2)23(28)26(4)14-19)6-7-20(21)25-22(27)17-8-10-30-11-9-17/h6-7,12-14,17,29H,5,8-11,15H2,1-4H3
InChIKeyGHCYWXDUHQXPQA-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.35
Rot. Bonds6

About 5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one

5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one (PubChem CID 154976939) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
PubChem CID154976939
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
SMILESCCOC(C)(O)Cn1c(C2CCOCC2)nc2ccc(-c3cc(C)c(=O)n(C)c3)cc21
InChIInChI=1S/C24H31N3O4/c1-5-31-24(3,29)15-27-21-13-18(19-12-16(2)23(28)26(4)14-19)6-7-20(21)25-22(27)17-8-10-30-11-9-17/h6-7,12-14,17,29H,5,8-11,15H2,1-4H3
InChIKeyGHCYWXDUHQXPQA-UHFFFAOYSA-N
XLogP3.35
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
CID 126582741
5-[3-(2-ethoxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 135306884
6-bromo-2-(oxan-4-yl)-1-[2-(trifluoromethoxy)ethyl]benzimidazole;1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
CID 159329509
1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
CID 126582821
tert-butyl N-[2-[2-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)benzimidazol-1-yl]ethoxy]ethyl]carbamate
CID 176893483
5-[3-[(2S)-1-ethoxypropan-2-yl]-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 126582733
5-[2-cyclohexyl-3-(2-methoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 157220948
tert-butyl 10-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]decanoate
CID 176893476
5-[2-(3,3-difluorocyclobutyl)-3-(2-ethoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 135306899
5-(2-cyclopropyl-3-propylbenzimidazol-5-yl)-3-ethyl-1-methylpyridin-2-one
CID 126572539
5-[2-(4,4-difluorocyclohexyl)-3-[(2S)-2-methoxypropyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane
CID 158770711
5-[2-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;5-[2-(4,4-difluorocyclohexyl)-3-(2-methoxyethyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;1,3-dimethyl-5-[2-(oxan-3-ylmethyl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one;1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one;5-[3-[(2S)-2-ethoxypropyl]-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;5-[3-(2-methoxyethyl)-2-(oxan-3-ylmethyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one;sulfane
CID 159714615

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one (CID 154976939) is 5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one is CCOC(C)(O)Cn1c(C2CCOCC2)nc2ccc(-c3cc(C)c(=O)n(C)c3)cc21.
What is the InChIKey of 5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is GHCYWXDUHQXPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-5-31-24(3,29)15-27-21-13-18(19-12-16(2)23(28)26(4)14-19)6-7-20(21)25-22(27)17-8-10-30-11-9-17/h6-7,12-14,17,29H,5,8-11,15H2,1-4H3.
What are the key properties of 5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 425.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-ethoxy-2-hydroxypropyl)-2-(oxan-4-yl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 154976939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).