methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate

C14H17ClN2O2 — CID 115553192

IUPACmethyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C14H17ClN2O2/c1-9-5-4-6-11-13(9)17(10(2)14(18)19-3)12(16-11)7-8-15/h4-6,10H,7-8H2,1-3H3
InChIKeyCLYDCYVTBIHJRU-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.86
Rot. Bonds4

About methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate

methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate (PubChem CID 115553192) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
PubChem CID115553192
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Namemethyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C14H17ClN2O2/c1-9-5-4-6-11-13(9)17(10(2)14(18)19-3)12(16-11)7-8-15/h4-6,10H,7-8H2,1-3H3
InChIKeyCLYDCYVTBIHJRU-UHFFFAOYSA-N
XLogP2.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.86
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

methyl 2-(2-amino-7-methylbenzimidazol-1-yl)propanoate
CID 115552359
2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide
CID 103112311
2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole
CID 115552669
methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61499559
2-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
CID 43667658
2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole
CID 115553382
2-(2-chloroethyl)-7-methyl-1-(4-methylhexan-2-yl)benzimidazole
CID 115553640
2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933093
2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide
CID 115552973
2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
CID 115552648
2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
methyl 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 54960515

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate?
The IUPAC name of methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate (CID 115553192) is methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate is COC(=O)C(C)n1c(CCCl)nc2cccc(C)c21.
What is the InChIKey of methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate?
The InChIKey is CLYDCYVTBIHJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-9-5-4-6-11-13(9)17(10(2)14(18)19-3)12(16-11)7-8-15/h4-6,10H,7-8H2,1-3H3.
What are the key properties of methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate?
methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate has a molecular weight of 280.76 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate is sourced from PubChem (CID 115553192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).