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

C20H24ClN3O3 — CID 6603166

IUPACethyl 2-[2-imino-3-[2-(3-methylphenoxy)ethyl]benzimidazol-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=c1\n(CCOc2cccc(C)c2)c2ccccc2n1CC(=O)OCC
InChIInChI=1S/C20H23N3O3.ClH/c1-3-25-19(24)14-23-18-10-5-4-9-17(18)22(20(23)21)11-12-26-16-8-6-7-15(2)13-16;/h4-10,13,21H,3,11-12,14H2,1-2H3;1H/b21-20+;
InChIKeyRITYJBIWNRBDMS-ANVLNOONSA-N
MW389.88 g/mol
LogP3.29
Rot. Bonds7

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

ethyl 2-[2-imino-3-[2-(3-methylphenoxy)ethyl]benzimidazol-1-yl]acetate;hydrochloride (PubChem CID 6603166) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is ethyl 2-[2-imino-3-[2-(3-methylphenoxy)ethyl]benzimidazol-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[2-imino-3-[2-(3-methylphenoxy)ethyl]benzimidazol-1-yl]acetate;hydrochloride
PubChem CID6603166
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Nameethyl 2-[2-imino-3-[2-(3-methylphenoxy)ethyl]benzimidazol-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=c1\n(CCOc2cccc(C)c2)c2ccccc2n1CC(=O)OCC
InChIInChI=1S/C20H23N3O3.ClH/c1-3-25-19(24)14-23-18-10-5-4-9-17(18)22(20(23)21)11-12-26-16-8-6-7-15(2)13-16;/h4-10,13,21H,3,11-12,14H2,1-2H3;1H/b21-20+;
InChIKeyRITYJBIWNRBDMS-ANVLNOONSA-N
XLogP3.29
TPSA69.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-imino-3-[2-(3-methylphenoxy)ethyl]benzimidazol-1-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[2-imino-3-[2-(3-methylphenoxy)ethyl]benzimidazol-1-yl]acetate;hydrochloride (CID 6603166) is ethyl 2-[2-imino-3-[2-(3-methylphenoxy)ethyl]benzimidazol-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[2-imino-3-[2-(3-methylphenoxy)ethyl]benzimidazol-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[2-imino-3-[2-(3-methylphenoxy)ethyl]benzimidazol-1-yl]acetate;hydrochloride is Cl.[H]/N=c1\n(CCOc2cccc(C)c2)c2ccccc2n1CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-imino-3-[2-(3-methylphenoxy)ethyl]benzimidazol-1-yl]acetate;hydrochloride?
The InChIKey is RITYJBIWNRBDMS-ANVLNOONSA-N. The full InChI is InChI=1S/C20H23N3O3.ClH/c1-3-25-19(24)14-23-18-10-5-4-9-17(18)22(20(23)21)11-12-26-16-8-6-7-15(2)13-16;/h4-10,13,21H,3,11-12,14H2,1-2H3;1H/b21-20+;.
What are the key properties of ethyl 2-[2-imino-3-[2-(3-methylphenoxy)ethyl]benzimidazol-1-yl]acetate;hydrochloride?
ethyl 2-[2-imino-3-[2-(3-methylphenoxy)ethyl]benzimidazol-1-yl]acetate;hydrochloride has a molecular weight of 389.88 g/mol, XLogP of 3.29, 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-(3-methylphenoxy)ethyl]benzimidazol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 6603166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).