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

C21H25ClN2O — CID 16996543

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole
SMILESCc1cc(OCCCn2c(C(C)C)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C21H25ClN2O/c1-14(2)21-23-18-8-5-6-9-19(18)24(21)10-7-11-25-17-12-15(3)20(22)16(4)13-17/h5-6,8-9,12-14H,7,10-11H2,1-4H3
InChIKeyFVHXCDUMAPXPBG-UHFFFAOYSA-N
MW356.90 g/mol
LogP5.90
Rot. Bonds6

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

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole (PubChem CID 16996543) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole
PubChem CID16996543
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole
SMILESCc1cc(OCCCn2c(C(C)C)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C21H25ClN2O/c1-14(2)21-23-18-8-5-6-9-19(18)24(21)10-7-11-25-17-12-15(3)20(22)16(4)13-17/h5-6,8-9,12-14H,7,10-11H2,1-4H3
InChIKeyFVHXCDUMAPXPBG-UHFFFAOYSA-N
XLogP5.90
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.90
LogP ≤ 55.90
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]-2-propan-2-ylbenzimidazole
CID 16996565
N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972593
N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide
CID 16968785
1-[3-(4-methoxyphenoxy)propyl]-2-propan-2-ylbenzimidazole
CID 16996549
1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole
CID 16996402
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-methylbenzimidazole
CID 16995223
2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16998999
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole
CID 16999141
N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 16973574
1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
CID 17000870
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16999148
N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16972093

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole (CID 16996543) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole is Cc1cc(OCCCn2c(C(C)C)nc3ccccc32)cc(C)c1Cl.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole?
The InChIKey is FVHXCDUMAPXPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O/c1-14(2)21-23-18-8-5-6-9-19(18)24(21)10-7-11-25-17-12-15(3)20(22)16(4)13-17/h5-6,8-9,12-14H,7,10-11H2,1-4H3.
What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole has a molecular weight of 356.90 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole is sourced from PubChem (CID 16996543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).