methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate

C15H18BrClN2O2 — CID 65346234

IUPACmethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)n1c(C(C)Cl)nc2ccc(Br)cc21
InChIInChI=1S/C15H18BrClN2O2/c1-8(2)13(15(20)21-4)19-12-7-10(16)5-6-11(12)18-14(19)9(3)17/h5-9,13H,1-4H3
InChIKeyPAAGOYAXADETJN-UHFFFAOYSA-N
MW373.68 g/mol
LogP4.47
Rot. Bonds4

About methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate

methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate (PubChem CID 65346234) has the molecular formula C15H18BrClN2O2 and a molecular weight of 373.68 g/mol. Its IUPAC name is methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate
PubChem CID65346234
Molecular FormulaC15H18BrClN2O2
Molecular Weight373.68 g/mol
Exact Mass372.02
IUPAC Namemethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)n1c(C(C)Cl)nc2ccc(Br)cc21
InChIInChI=1S/C15H18BrClN2O2/c1-8(2)13(15(20)21-4)19-12-7-10(16)5-6-11(12)18-14(19)9(3)17/h5-9,13H,1-4H3
InChIKeyPAAGOYAXADETJN-UHFFFAOYSA-N
XLogP4.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.68
LogP ≤ 54.47
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-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate
CID 81140169
6-bromo-2-(1-chloroethyl)-1-pentan-2-ylbenzimidazole
CID 65345209
methyl 2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]propanoate
CID 62376529
ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate
CID 65344996
methyl 2-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate
CID 79278721
3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid
CID 82774585
6-bromo-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole
CID 65344800
2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylacetamide
CID 65345135
2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-tert-butylacetamide
CID 115357062
6-bromo-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 115326631
5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole
CID 43666134
6-bromo-1-[(3-bromophenyl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65345047

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate (CID 65346234) is methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate is COC(=O)C(C(C)C)n1c(C(C)Cl)nc2ccc(Br)cc21.
What is the InChIKey of methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate?
The InChIKey is PAAGOYAXADETJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2O2/c1-8(2)13(15(20)21-4)19-12-7-10(16)5-6-11(12)18-14(19)9(3)17/h5-9,13H,1-4H3.
What are the key properties of methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate?
methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate has a molecular weight of 373.68 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate is sourced from PubChem (CID 65346234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).