1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile

C15H19N3O — CID 107941811

IUPAC1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile
SMILESCCCOCc1nc2cc(C#N)ccc2n1C(C)C
InChIInChI=1S/C15H19N3O/c1-4-7-19-10-15-17-13-8-12(9-16)5-6-14(13)18(15)11(2)3/h5-6,8,11H,4,7,10H2,1-3H3
InChIKeyGELNINHZHAJKBV-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.42
Rot. Bonds5

About 1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile

1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 107941811) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile
PubChem CID107941811
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile
SMILESCCCOCc1nc2cc(C#N)ccc2n1C(C)C
InChIInChI=1S/C15H19N3O/c1-4-7-19-10-15-17-13-8-12(9-16)5-6-14(13)18(15)11(2)3/h5-6,8,11H,4,7,10H2,1-3H3
InChIKeyGELNINHZHAJKBV-UHFFFAOYSA-N
XLogP3.42
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile
CID 107941814
2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile
CID 107941810
1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile
CID 107941812
2-hexyl-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 114754151
1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile
CID 65035097
2-(ethoxymethyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040254
2-(2-cyclopentylethyl)-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040168
[2-(ethoxymethyl)-1-propan-2-ylbenzimidazol-5-yl]methanamine
CID 65038230
2-(5-ethylthiophen-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040081
2-(5-methylthiophen-2-yl)-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65040215
2-[2-(oxolan-2-yl)ethyl]-1-propan-2-ylbenzimidazole-5-carbonitrile
CID 65159598
1-chloro-2-ethylbenzimidazole-5-carbonitrile
CID 141051765

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile (CID 107941811) is 1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile is CCCOCc1nc2cc(C#N)ccc2n1C(C)C.
What is the InChIKey of 1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile?
The InChIKey is GELNINHZHAJKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-4-7-19-10-15-17-13-8-12(9-16)5-6-14(13)18(15)11(2)3/h5-6,8,11H,4,7,10H2,1-3H3.
What are the key properties of 1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile?
1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 107941811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).