2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole

C20H22N2O — CID 51430276

IUPAC2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole
SMILESC=CCn1c([C@H](CC)Oc2cccc(C)c2)nc2ccccc21
InChIInChI=1S/C20H22N2O/c1-4-13-22-18-12-7-6-11-17(18)21-20(22)19(5-2)23-16-10-8-9-15(3)14-16/h4,6-12,14,19H,1,5,13H2,2-3H3/t19-/m0/s1
InChIKeyDPDLGIZKNGXCMB-IBGZPJMESA-N
MW306.41 g/mol
LogP5.06
Rot. Bonds6

About 2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole

2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole (PubChem CID 51430276) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole.

Molecular Properties

Compound Name2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole
PubChem CID51430276
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole
SMILESC=CCn1c([C@H](CC)Oc2cccc(C)c2)nc2ccccc21
InChIInChI=1S/C20H22N2O/c1-4-13-22-18-12-7-6-11-17(18)21-20(22)19(5-2)23-16-10-8-9-15(3)14-16/h4,6-12,14,19H,1,5,13H2,2-3H3/t19-/m0/s1
InChIKeyDPDLGIZKNGXCMB-IBGZPJMESA-N
XLogP5.06
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 ≤ 55.06
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-(3-methylphenoxy)propyl]-1-(2-methylpropyl)benzimidazole
CID 18877904
2-[1-(3-methylphenoxy)propyl]-1-octadecylbenzimidazole
CID 18877891
2-[1-(3-methylphenoxy)propyl]-1-[(2,4,6-trimethylphenyl)methyl]benzimidazole
CID 18877927
1-[(3-methylphenyl)methyl]-2-(1-phenoxypropyl)benzimidazole
CID 18878014
2-[1-(3-methylphenoxy)propyl]-1-(3-phenylpropyl)benzimidazole
CID 18877935
1-[4-(4-methylphenoxy)butyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
CID 18877885
1-[3-(2,5-dimethylphenoxy)propyl]-2-[1-(3-methylphenoxy)propyl]benzimidazole
CID 18877957
1-butyl-2-[1-(3-methylphenoxy)ethyl]benzimidazole
CID 18877810
2-(1-phenoxypropyl)-1-undecylbenzimidazole
CID 18877986
1-(2-methylprop-2-enyl)-2-[(1S)-1-phenoxypropyl]benzimidazole
CID 51567496
2-[1-(3-methylphenoxy)ethyl]-1-nonylbenzimidazole
CID 18877805
2-[1-(3-methylphenoxy)ethyl]-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 18877854

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole?
The IUPAC name of 2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole (CID 51430276) is 2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole.
What is the SMILES notation for 2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole?
The canonical SMILES for 2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole is C=CCn1c([C@H](CC)Oc2cccc(C)c2)nc2ccccc21.
What is the InChIKey of 2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole?
The InChIKey is DPDLGIZKNGXCMB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N2O/c1-4-13-22-18-12-7-6-11-17(18)21-20(22)19(5-2)23-16-10-8-9-15(3)14-16/h4,6-12,14,19H,1,5,13H2,2-3H3/t19-/m0/s1.
What are the key properties of 2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole?
2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole has a molecular weight of 306.41 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-methylphenoxy)propyl]-1-prop-2-enylbenzimidazole is sourced from PubChem (CID 51430276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).