ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate

C14H17ClN2O2 — CID 115553050

IUPACethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C(C)Cl)nc2cccc(C)c21
InChIInChI=1S/C14H17ClN2O2/c1-4-19-12(18)8-17-13-9(2)6-5-7-11(13)16-14(17)10(3)15/h5-7,10H,4,8H2,1-3H3
InChIKeyWHNHXPNBEDLRCK-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.21
Rot. Bonds4

About ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate

ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate (PubChem CID 115553050) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
PubChem CID115553050
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Nameethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C(C)Cl)nc2cccc(C)c21
InChIInChI=1S/C14H17ClN2O2/c1-4-19-12(18)8-17-13-9(2)6-5-7-11(13)16-14(17)10(3)15/h5-7,10H,4,8H2,1-3H3
InChIKeyWHNHXPNBEDLRCK-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553094
ethyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]acetate
CID 65344996
2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
CID 115553453
2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 115553218
ethyl 2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate
CID 61498700
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 62535237
5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 115553573
2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
CID 115552765
2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431900
2-(1-chloroethyl)-1-(3-ethylpentan-3-yl)-7-methylbenzimidazole
CID 115553621
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate (CID 115553050) is ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate is CCOC(=O)Cn1c(C(C)Cl)nc2cccc(C)c21.
What is the InChIKey of ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate?
The InChIKey is WHNHXPNBEDLRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-4-19-12(18)8-17-13-9(2)6-5-7-11(13)16-14(17)10(3)15/h5-7,10H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate?
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate has a molecular weight of 280.76 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate is sourced from PubChem (CID 115553050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).