1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole

C20H22N2O — CID 51567496

IUPAC1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole
SMILESC=C(C)Cn1c([C@H](CC)Oc2ccccc2)nc2ccccc21
InChIInChI=1S/C20H22N2O/c1-4-19(23-16-10-6-5-7-11-16)20-21-17-12-8-9-13-18(17)22(20)14-15(2)3/h5-13,19H,2,4,14H2,1,3H3/t19-/m0/s1
InChIKeyOPJWKGIHYIPTPW-IBGZPJMESA-N
MW306.41 g/mol
LogP5.14
Rot. Bonds6

About 1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole

1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole (PubChem CID 51567496) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole
PubChem CID51567496
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole
SMILESC=C(C)Cn1c([C@H](CC)Oc2ccccc2)nc2ccccc21
InChIInChI=1S/C20H22N2O/c1-4-19(23-16-10-6-5-7-11-16)20-21-17-12-8-9-13-18(17)22(20)14-15(2)3/h5-13,19H,2,4,14H2,1,3H3/t19-/m0/s1
InChIKeyOPJWKGIHYIPTPW-IBGZPJMESA-N
XLogP5.14
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenoxypropyl)-1-undecylbenzimidazole
CID 18877986
1-[(3-methylphenyl)methyl]-2-(1-phenoxypropyl)benzimidazole
CID 18878014
1-(2-cyclohexylethyl)-2-(1-phenoxypropyl)benzimidazole
CID 18878048
N-[1-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl]-2-phenoxyacetamide
CID 16971716
1-[4-(2-methylphenoxy)butyl]-2-(1-phenoxypropyl)benzimidazole
CID 18878039
N-[1-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972514
2-ethyl-N-[1-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl]butanamide
CID 16969002
2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole
CID 51430276
2-[1-(3-methylphenoxy)propyl]-1-(3-phenylpropyl)benzimidazole
CID 18877935
1-ethyl-2-(1-phenoxyethyl)benzimidazole
CID 2984876
2-[1-(3-methylphenoxy)propyl]-1-(2-methylpropyl)benzimidazole
CID 18877904
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 16999069

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole?
The IUPAC name of 1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole (CID 51567496) is 1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole?
The canonical SMILES for 1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole is C=C(C)Cn1c([C@H](CC)Oc2ccccc2)nc2ccccc21.
What is the InChIKey of 1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole?
The InChIKey is OPJWKGIHYIPTPW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N2O/c1-4-19(23-16-10-6-5-7-11-16)20-21-17-12-8-9-13-18(17)22(20)14-15(2)3/h5-13,19H,2,4,14H2,1,3H3/t19-/m0/s1.
What are the key properties of 1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole?
1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole has a molecular weight of 306.41 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole is sourced from PubChem (CID 51567496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).