2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole

C25H29ClN4 — CID 69183654

IUPAC2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole
SMILESCc1cc(C(C)c2ncc[nH]2)ccc1Cl.Cc1ccc(C)c(C(C)c2ncc[nH]2)c1
InChIInChI=1S/C13H16N2.C12H13ClN2/c1-9-4-5-10(2)12(8-9)11(3)13-14-6-7-15-13;1-8-7-10(3-4-11(8)13)9(2)12-14-5-6-15-12/h4-8,11H,1-3H3,(H,14,15);3-7,9H,1-2H3,(H,14,15)
InChIKeyIVDCLNDCDRKUNN-UHFFFAOYSA-N
MW420.99 g/mol
LogP6.70
Rot. Bonds4

About 2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole

2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole (PubChem CID 69183654) has the molecular formula C25H29ClN4 and a molecular weight of 420.99 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole.

Molecular Properties

Compound Name2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole
PubChem CID69183654
Molecular FormulaC25H29ClN4
Molecular Weight420.99 g/mol
Exact Mass420.21
IUPAC Name2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole
SMILESCc1cc(C(C)c2ncc[nH]2)ccc1Cl.Cc1ccc(C)c(C(C)c2ncc[nH]2)c1
InChIInChI=1S/C13H16N2.C12H13ClN2/c1-9-4-5-10(2)12(8-9)11(3)13-14-6-7-15-13;1-8-7-10(3-4-11(8)13)9(2)12-14-5-6-15-12/h4-8,11H,1-3H3,(H,14,15);3-7,9H,1-2H3,(H,14,15)
InChIKeyIVDCLNDCDRKUNN-UHFFFAOYSA-N
XLogP6.70
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.99
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole?
The IUPAC name of 2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole (CID 69183654) is 2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole.
What is the SMILES notation for 2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole?
The canonical SMILES for 2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole is Cc1cc(C(C)c2ncc[nH]2)ccc1Cl.Cc1ccc(C)c(C(C)c2ncc[nH]2)c1.
What is the InChIKey of 2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole?
The InChIKey is IVDCLNDCDRKUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.C12H13ClN2/c1-9-4-5-10(2)12(8-9)11(3)13-14-6-7-15-13;1-8-7-10(3-4-11(8)13)9(2)12-14-5-6-15-12/h4-8,11H,1-3H3,(H,14,15);3-7,9H,1-2H3,(H,14,15).
What are the key properties of 2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole?
2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole has a molecular weight of 420.99 g/mol, XLogP of 6.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3-methylphenyl)ethyl]-1H-imidazole;2-[1-(2,5-dimethylphenyl)ethyl]-1H-imidazole is sourced from PubChem (CID 69183654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).