1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile

C18H22N4O3 — CID 70725902

IUPAC1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)N3CCC(C#N)CC3)ccc21
InChIInChI=1S/C18H22N4O3/c1-2-25-10-9-22-16-4-3-14(11-15(16)20-18(22)24)17(23)21-7-5-13(12-19)6-8-21/h3-4,11,13H,2,5-10H2,1H3,(H,20,24)
InChIKeyYIYNHHZCAQHMOJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.74
Rot. Bonds5

About 1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile

1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile (PubChem CID 70725902) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile
PubChem CID70725902
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile
SMILESCCOCCn1c(=O)[nH]c2cc(C(=O)N3CCC(C#N)CC3)ccc21
InChIInChI=1S/C18H22N4O3/c1-2-25-10-9-22-16-4-3-14(11-15(16)20-18(22)24)17(23)21-7-5-13(12-19)6-8-21/h3-4,11,13H,2,5-10H2,1H3,(H,20,24)
InChIKeyYIYNHHZCAQHMOJ-UHFFFAOYSA-N
XLogP1.74
TPSA91.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.74
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-[4-(2-hydroxyethyl)piperidine-1-carbonyl]-1H-benzimidazol-2-one
CID 70718822
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-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)-1H-benzimidazol-2-one
CID 70758317
1-(2-ethoxyethyl)-N,N-dimethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70707341
1-(2-ethoxyethyl)-N-ethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70775195
1-(2-ethoxyethyl)-N,N-diethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70752092
1-(2-ethoxyethyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 70782291
N-benzyl-1-(2-ethoxyethyl)-N-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 70726920
7-[4-(aminomethyl)piperidine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione;hydrochloride
CID 119423703
1-(2-ethoxyethyl)-N-[(2-methylphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 70764381
3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one
CID 139627865

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile (CID 70725902) is 1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile is CCOCCn1c(=O)[nH]c2cc(C(=O)N3CCC(C#N)CC3)ccc21.
What is the InChIKey of 1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile?
The InChIKey is YIYNHHZCAQHMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-25-10-9-22-16-4-3-14(11-15(16)20-18(22)24)17(23)21-7-5-13(12-19)6-8-21/h3-4,11,13H,2,5-10H2,1H3,(H,20,24).
What are the key properties of 1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile?
1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethoxyethyl)-2-oxo-3H-benzimidazole-5-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 70725902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).