ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate

C20H23N3O3 — CID 35215833

IUPACethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate
SMILES[H]/N=c1\n(CCOc2ccc(C)cc2)c2ccccc2n1CC(=O)OCC
InChIInChI=1S/C20H23N3O3/c1-3-25-19(24)14-23-18-7-5-4-6-17(18)22(20(23)21)12-13-26-16-10-8-15(2)9-11-16/h4-11,21H,3,12-14H2,1-2H3/b21-20+
InChIKeyXTBNKPZESPKOGK-QZQOTICOSA-N
MW353.42 g/mol
LogP2.87
Rot. Bonds7

About ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate

ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate (PubChem CID 35215833) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate
PubChem CID35215833
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nameethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate
SMILES[H]/N=c1\n(CCOc2ccc(C)cc2)c2ccccc2n1CC(=O)OCC
InChIInChI=1S/C20H23N3O3/c1-3-25-19(24)14-23-18-7-5-4-6-17(18)22(20(23)21)12-13-26-16-10-8-15(2)9-11-16/h4-11,21H,3,12-14H2,1-2H3/b21-20+
InChIKeyXTBNKPZESPKOGK-QZQOTICOSA-N
XLogP2.87
TPSA69.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate
CID 3421166
1-[2-(4-methylphenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3356244
2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide
CID 3638931
1-[(4-methylphenyl)methyl]-3-(2-phenoxyethyl)benzimidazol-2-imine
CID 1112929
2-[3-[2-(4-chlorophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride
CID 17370592
1-[2-(4-methylphenoxy)ethyl]-3-propan-2-ylbenzimidazol-2-imine
CID 949113
1-ethyl-3-(2-phenoxyethyl)benzimidazol-2-imine
CID 762258
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-imine
CID 1259026
1-[2-(4-chlorophenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3778765
(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 28821718
1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine
CID 22332685
diethyl-[2-[2-imino-3-(2-methoxy-2-oxoethyl)benzimidazol-1-yl]ethyl]azanium
CID 5029619

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate (CID 35215833) is ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate is [H]/N=c1\n(CCOc2ccc(C)cc2)c2ccccc2n1CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate?
The InChIKey is XTBNKPZESPKOGK-QZQOTICOSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-3-25-19(24)14-23-18-7-5-4-6-17(18)22(20(23)21)12-13-26-16-10-8-15(2)9-11-16/h4-11,21H,3,12-14H2,1-2H3/b21-20+.
What are the key properties of ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate?
ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate has a molecular weight of 353.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 35215833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).