5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole

C21H26N2O — CID 16995047

IUPAC5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
SMILESCc1cc2ncn(CCCOc3ccc(C(C)C)cc3)c2cc1C
InChIInChI=1S/C21H26N2O/c1-15(2)18-6-8-19(9-7-18)24-11-5-10-23-14-22-20-12-16(3)17(4)13-21(20)23/h6-9,12-15H,5,10-11H2,1-4H3
InChIKeyYMSQUUCPNVRMEZ-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.25
Rot. Bonds6

About 5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole

5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole (PubChem CID 16995047) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
PubChem CID16995047
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
SMILESCc1cc2ncn(CCCOc3ccc(C(C)C)cc3)c2cc1C
InChIInChI=1S/C21H26N2O/c1-15(2)18-6-8-19(9-7-18)24-11-5-10-23-14-22-20-12-16(3)17(4)13-21(20)23/h6-9,12-15H,5,10-11H2,1-4H3
InChIKeyYMSQUUCPNVRMEZ-UHFFFAOYSA-N
XLogP5.25
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole?
The IUPAC name of 5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole (CID 16995047) is 5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole?
The canonical SMILES for 5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole is Cc1cc2ncn(CCCOc3ccc(C(C)C)cc3)c2cc1C.
What is the InChIKey of 5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole?
The InChIKey is YMSQUUCPNVRMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-15(2)18-6-8-19(9-7-18)24-11-5-10-23-14-22-20-12-16(3)17(4)13-21(20)23/h6-9,12-15H,5,10-11H2,1-4H3.
What are the key properties of 5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole?
5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole has a molecular weight of 322.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 16995047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).