ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate

C14H17ClN2O2 — CID 113316506

IUPACethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate
SMILESCCOC(=O)C(CC)c1nc2ccc(Cl)cc2n1C
InChIInChI=1S/C14H17ClN2O2/c1-4-10(14(18)19-5-2)13-16-11-7-6-9(15)8-12(11)17(13)3/h6-8,10H,4-5H2,1-3H3
InChIKeyQNVUGYZIWGWENG-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.28
Rot. Bonds4

About ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate

ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate (PubChem CID 113316506) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate
PubChem CID113316506
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Nameethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate
SMILESCCOC(=O)C(CC)c1nc2ccc(Cl)cc2n1C
InChIInChI=1S/C14H17ClN2O2/c1-4-10(14(18)19-5-2)13-16-11-7-6-9(15)8-12(11)17(13)3/h6-8,10H,4-5H2,1-3H3
InChIKeyQNVUGYZIWGWENG-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1,5-dimethylbenzimidazol-2-yl)butanoate
CID 79474558
ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate
CID 115471261
(6-chloro-1-methylbenzimidazol-2-yl)-cyclopropylmethanamine
CID 115472454
ethyl 2-hydroxy-2-(1-methylbenzimidazol-2-yl)acetate
CID 83441215
ethyl 2-(1-tert-butylbenzimidazol-2-yl)butanoate
CID 79480777
ethyl 2-(5-chloro-1-ethylbenzimidazol-2-yl)propanoate
CID 79474797
ethyl 2-[6-chloro-2-(4-chlorophenyl)benzimidazol-1-yl]oxypropanoate
CID 3611698
ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate
CID 79480803
6-chloro-1-methylbenzimidazole-2-carboxylic acid
CID 83868060
2-(6-chloro-1-methylbenzimidazol-2-yl)acetic acid
CID 83849999
3-amino-1-(6-chloro-1-propylbenzimidazol-2-yl)propan-1-ol
CID 107835456
6-chloro-2-(1-chloroethyl)-1-(2-ethoxyethyl)benzimidazole
CID 113316296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate?
The IUPAC name of ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate (CID 113316506) is ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate.
What is the SMILES notation for ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate?
The canonical SMILES for ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate is CCOC(=O)C(CC)c1nc2ccc(Cl)cc2n1C.
What is the InChIKey of ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate?
The InChIKey is QNVUGYZIWGWENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-4-10(14(18)19-5-2)13-16-11-7-6-9(15)8-12(11)17(13)3/h6-8,10H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate?
ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate has a molecular weight of 280.76 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate is sourced from PubChem (CID 113316506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).