1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile

C16H21N3O — CID 107941814

IUPAC1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile
SMILESCCCOCc1nc2cc(C#N)ccc2n1CC(C)C
InChIInChI=1S/C16H21N3O/c1-4-7-20-11-16-18-14-8-13(9-17)5-6-15(14)19(16)10-12(2)3/h5-6,8,12H,4,7,10-11H2,1-3H3
InChIKeyQYJAGMSVHKUWHQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.49
Rot. Bonds6

About 1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile

1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 107941814) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile
PubChem CID107941814
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile
SMILESCCCOCc1nc2cc(C#N)ccc2n1CC(C)C
InChIInChI=1S/C16H21N3O/c1-4-7-20-11-16-18-14-8-13(9-17)5-6-15(14)19(16)10-12(2)3/h5-6,8,12H,4,7,10-11H2,1-3H3
InChIKeyQYJAGMSVHKUWHQ-UHFFFAOYSA-N
XLogP3.49
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.49
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

2-(propoxymethyl)-1-propylbenzimidazole-5-carbonitrile
CID 107941810
1-propan-2-yl-2-(propoxymethyl)benzimidazole-5-carbonitrile
CID 107941811
1,2-bis(2-methylpropyl)benzimidazole-5-carbonitrile
CID 65040568
2-(ethoxymethyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040254
1-cyclopropyl-2-(propoxymethyl)benzimidazole-5-carbonitrile
CID 107941812
1-(2-methylpropyl)-2-(thiophen-3-ylmethyl)benzimidazole-5-carbonitrile
CID 65040709
1-methyl-2-(2-propoxyethyl)benzimidazole-5-carbonitrile
CID 65035097
2-(2,2-dimethylcyclopropyl)-1-(2-methylpropyl)benzimidazole-5-carbonitrile
CID 107003451
2-(1-hydroxy-2-methylpropan-2-yl)-1-(2-methylpropyl)benzimidazole-5-carbonitrile
CID 65040523
1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonitrile
CID 65040473
1-(2-methylpropyl)-2-(oxolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 65159654
2-butyl-1-ethylbenzimidazole-5-carbonitrile
CID 65040583

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile (CID 107941814) is 1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile is CCCOCc1nc2cc(C#N)ccc2n1CC(C)C.
What is the InChIKey of 1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile?
The InChIKey is QYJAGMSVHKUWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-4-7-20-11-16-18-14-8-13(9-17)5-6-15(14)19(16)10-12(2)3/h5-6,8,12H,4,7,10-11H2,1-3H3.
What are the key properties of 1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile?
1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 271.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-(propoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 107941814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).