1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole

C22H26N2O2 — CID 17000070

IUPAC1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole
SMILESCc1ccc(OCCCn2c(C3CCCO3)nc3ccccc32)cc1C
InChIInChI=1S/C22H26N2O2/c1-16-10-11-18(15-17(16)2)25-14-6-12-24-20-8-4-3-7-19(20)23-22(24)21-9-5-13-26-21/h3-4,7-8,10-11,15,21H,5-6,9,12-14H2,1-2H3
InChIKeyBPYIMBDHUFNXBP-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.97
Rot. Bonds6

About 1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole

1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole (PubChem CID 17000070) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole
PubChem CID17000070
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole
SMILESCc1ccc(OCCCn2c(C3CCCO3)nc3ccccc32)cc1C
InChIInChI=1S/C22H26N2O2/c1-16-10-11-18(15-17(16)2)25-14-6-12-24-20-8-4-3-7-19(20)23-22(24)21-9-5-13-26-21/h3-4,7-8,10-11,15,21H,5-6,9,12-14H2,1-2H3
InChIKeyBPYIMBDHUFNXBP-UHFFFAOYSA-N
XLogP4.97
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.97
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-[(2S)-oxolan-2-yl]-1-(3-phenoxypropyl)benzimidazole
CID 51430251
1-[4-(4-methylphenoxy)butyl]-2-(oxolan-2-yl)benzimidazole
CID 17000130
1-[3-(4-chloro-3-methylphenoxy)propyl]-2-cyclopropylbenzimidazole
CID 18878618
N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 16975415
N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide
CID 16994547
2-benzyl-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16995599
4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-prop-2-enylpyrrolidin-2-one
CID 6491124
1-(3-bromophenyl)-4-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242710
1-(2-cyclohexylethyl)-2-(oxolan-2-yl)benzimidazole
CID 5298183
4-[1-[2-(3,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002579
1-(4-bromophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004770
1-(2-chlorophenyl)-4-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003547

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole?
The IUPAC name of 1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole (CID 17000070) is 1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole.
What is the SMILES notation for 1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole?
The canonical SMILES for 1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole is Cc1ccc(OCCCn2c(C3CCCO3)nc3ccccc32)cc1C.
What is the InChIKey of 1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole?
The InChIKey is BPYIMBDHUFNXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-16-10-11-18(15-17(16)2)25-14-6-12-24-20-8-4-3-7-19(20)23-22(24)21-9-5-13-26-21/h3-4,7-8,10-11,15,21H,5-6,9,12-14H2,1-2H3.
What are the key properties of 1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole?
1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole has a molecular weight of 350.46 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenoxy)propyl]-2-(oxolan-2-yl)benzimidazole is sourced from PubChem (CID 17000070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).