2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole

C16H19ClN4 — CID 61482854

IUPAC2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(CCCl)n2C(C)Cn1ccnc1
InChIInChI=1S/C16H19ClN4/c1-12-3-4-15-14(9-12)19-16(5-6-17)21(15)13(2)10-20-8-7-18-11-20/h3-4,7-9,11,13H,5-6,10H2,1-2H3
InChIKeyGVJPTXHXCAZRFV-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.58
Rot. Bonds5

About 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole

2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole (PubChem CID 61482854) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole
PubChem CID61482854
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(CCCl)n2C(C)Cn1ccnc1
InChIInChI=1S/C16H19ClN4/c1-12-3-4-15-14(9-12)19-16(5-6-17)21(15)13(2)10-20-8-7-18-11-20/h3-4,7-9,11,13H,5-6,10H2,1-2H3
InChIKeyGVJPTXHXCAZRFV-UHFFFAOYSA-N
XLogP3.58
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole
CID 66081841
6-bromo-2-(2-chloroethyl)-3-(1-imidazol-1-ylpropan-2-yl)imidazo[4,5-b]pyridine
CID 79278608
6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 116738903
2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile
CID 104715567
2-(2-chloroethyl)-5-fluoro-1-(1-pyrazol-1-ylpropan-2-yl)benzimidazole
CID 61461245
2-(2-chloroethyl)-5-methyl-1-(1-thiophen-3-ylethyl)benzimidazole
CID 62843335
7-chloro-2-(chloromethyl)-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 61482660
2-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 60785148
1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 43666323
2-(2-chloroethyl)-5-iodo-1-(1-pyridin-4-ylethyl)benzimidazole
CID 66080837
2-(2-chloroethyl)-1-ethyl-5-methylbenzimidazole
CID 43666424
6-chloro-3-(1-imidazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 61482692

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole (CID 61482854) is 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole is Cc1ccc2c(c1)nc(CCCl)n2C(C)Cn1ccnc1.
What is the InChIKey of 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole?
The InChIKey is GVJPTXHXCAZRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-12-3-4-15-14(9-12)19-16(5-6-17)21(15)13(2)10-20-8-7-18-11-20/h3-4,7-9,11,13H,5-6,10H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole?
2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole has a molecular weight of 302.81 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole is sourced from PubChem (CID 61482854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).