5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole

C16H17ClN4 — CID 141054871

IUPAC5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole
SMILESCc1cc(-c2cnc(Cn3ccnc3C)n2C)ccc1Cl
InChIInChI=1S/C16H17ClN4/c1-11-8-13(4-5-14(11)17)15-9-19-16(20(15)3)10-21-7-6-18-12(21)2/h4-9H,10H2,1-3H3
InChIKeyPKNCMIORYCNVQF-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.60
Rot. Bonds3

About 5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole

5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole (PubChem CID 141054871) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole
PubChem CID141054871
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole
SMILESCc1cc(-c2cnc(Cn3ccnc3C)n2C)ccc1Cl
InChIInChI=1S/C16H17ClN4/c1-11-8-13(4-5-14(11)17)15-9-19-16(20(15)3)10-21-7-6-18-12(21)2/h4-9H,10H2,1-3H3
InChIKeyPKNCMIORYCNVQF-UHFFFAOYSA-N
XLogP3.60
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-fluoro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole;hydrochloride
CID 23445064
2-(4-chloro-3-methylphenyl)-1-methylimidazole
CID 172691387
3,4-dimethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole
CID 60968456
3-chloro-4-[(2-methylimidazol-1-yl)methyl]benzonitrile
CID 57314606
1-ethyl-2-[(2-methylimidazol-1-yl)methyl]imidazole
CID 62406588
1-benzyl-2-methylimidazole
CID 158634472
1-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylimidazole
CID 82727722
3-(3-chloro-4-fluorophenyl)-5-[(2-methylimidazol-1-yl)methyl]pyridazine
CID 22240125
1-[4-(3,4-dichlorophenoxy)butyl]-2-methylimidazole
CID 75396526
5-chloro-3-[(2-methylimidazol-1-yl)methyl]pyridazine
CID 11789025
5-(2-chlorophenyl)-3-[(2-methylimidazol-1-yl)methyl]pyridazine;hydrochloride
CID 22240110
dubnium;ethane;methane;2-methyl-1-[(4-phenylphenyl)methyl]imidazole
CID 159505020

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole?
The IUPAC name of 5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole (CID 141054871) is 5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole.
What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole?
The canonical SMILES for 5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole is Cc1cc(-c2cnc(Cn3ccnc3C)n2C)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole?
The InChIKey is PKNCMIORYCNVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-11-8-13(4-5-14(11)17)15-9-19-16(20(15)3)10-21-7-6-18-12(21)2/h4-9H,10H2,1-3H3.
What are the key properties of 5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole?
5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole has a molecular weight of 300.79 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenyl)-1-methyl-2-[(2-methylimidazol-1-yl)methyl]imidazole is sourced from PubChem (CID 141054871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).