1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole

C22H28N2O — CID 16996565

IUPAC1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole
SMILESCc1cc(C)cc(OCCCCn2c(C(C)C)nc3ccccc32)c1
InChIInChI=1S/C22H28N2O/c1-16(2)22-23-20-9-5-6-10-21(20)24(22)11-7-8-12-25-19-14-17(3)13-18(4)15-19/h5-6,9-10,13-16H,7-8,11-12H2,1-4H3
InChIKeyHVHPKVHOMDIFKL-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.64
Rot. Bonds7

About 1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole

1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole (PubChem CID 16996565) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole
PubChem CID16996565
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole
SMILESCc1cc(C)cc(OCCCCn2c(C(C)C)nc3ccccc32)c1
InChIInChI=1S/C22H28N2O/c1-16(2)22-23-20-9-5-6-10-21(20)24(22)11-7-8-12-25-19-14-17(3)13-18(4)15-19/h5-6,9-10,13-16H,7-8,11-12H2,1-4H3
InChIKeyHVHPKVHOMDIFKL-UHFFFAOYSA-N
XLogP5.64
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995174
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole
CID 16996543
1-[3-(4-methoxyphenoxy)propyl]-2-propan-2-ylbenzimidazole
CID 16996549
(1R)-1-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethanol
CID 6998441
1-[2-(3,5-dimethylphenoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole
CID 16998835
1-[4-(2-methoxyphenoxy)butyl]-2-propan-2-ylbenzimidazole
CID 16996559
N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
CID 16969089
N-[1-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]propanamide
CID 16968611
N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965453
2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967705
N-[1-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
CID 16963863
(2R)-1-(3,5-dimethylphenoxy)-3-(2-propan-2-ylbenzimidazol-1-yl)propan-2-ol
CID 96571408

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole?
The IUPAC name of 1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole (CID 16996565) is 1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole.
What is the SMILES notation for 1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole?
The canonical SMILES for 1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole is Cc1cc(C)cc(OCCCCn2c(C(C)C)nc3ccccc32)c1.
What is the InChIKey of 1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole?
The InChIKey is HVHPKVHOMDIFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-16(2)22-23-20-9-5-6-10-21(20)24(22)11-7-8-12-25-19-14-17(3)13-18(4)15-19/h5-6,9-10,13-16H,7-8,11-12H2,1-4H3.
What are the key properties of 1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole?
1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole has a molecular weight of 336.48 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylphenoxy)butyl]-2-propan-2-ylbenzimidazole is sourced from PubChem (CID 16996565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).