3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one

C20H27N3O4 — CID 70758317

IUPAC3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)N3CCOC4(CCCC4)C3)ccc21
InChIInChI=1S/C20H27N3O4/c1-2-26-11-10-23-17-6-5-15(13-16(17)21-19(23)25)18(24)22-9-12-27-20(14-22)7-3-4-8-20/h5-6,13H,2-4,7-12,14H2,1H3,(H,21,25)
InChIKeyHVPMOIUFSHQWJD-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.15
Rot. Bonds5

About 3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one

3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one (PubChem CID 70758317) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one
PubChem CID70758317
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)N3CCOC4(CCCC4)C3)ccc21
InChIInChI=1S/C20H27N3O4/c1-2-26-11-10-23-17-6-5-15(13-16(17)21-19(23)25)18(24)22-9-12-27-20(14-22)7-3-4-8-20/h5-6,13H,2-4,7-12,14H2,1H3,(H,21,25)
InChIKeyHVPMOIUFSHQWJD-UHFFFAOYSA-N
XLogP2.15
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyethyl)-6-(morpholine-4-carbonyl)-1H-benzimidazol-2-one
CID 70729310
1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 43591138
3-(2-ethoxyethyl)-6-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one
CID 70718822
1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile
CID 70725902
1-(2-ethoxyethyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 70782291
1-(2-ethoxyethyl)-N,N-diethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70752092
3-ethyl-6-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one
CID 138036070
1H-indol-5-yl(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 91767064
N-benzyl-1-(2-ethoxyethyl)-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70726920
3-ethyl-6-(2-methyl-1,4-oxazepane-4-carbonyl)-1H-benzimidazol-2-one
CID 136553480
1-(2-ethoxyethyl)-N-[(2-methylphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 70764381
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carboxamide
CID 70759845

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one (CID 70758317) is 3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one is CCOCCn1c(=O)[nH]c2cc(C(=O)N3CCOC4(CCCC4)C3)ccc21.
What is the InChIKey of 3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one?
The InChIKey is HVPMOIUFSHQWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-2-26-11-10-23-17-6-5-15(13-16(17)21-19(23)25)18(24)22-9-12-27-20(14-22)7-3-4-8-20/h5-6,13H,2-4,7-12,14H2,1H3,(H,21,25).
What are the key properties of 3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one?
3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one has a molecular weight of 373.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-6-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 70758317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).