ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride

C19H21BrClN3O3 — CID 16682381

IUPACethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=c1\n(CCOc2ccc(Br)cc2)c2ccccc2n1CC(=O)OCC
InChIInChI=1S/C19H20BrN3O3.ClH/c1-2-25-18(24)13-23-17-6-4-3-5-16(17)22(19(23)21)11-12-26-15-9-7-14(20)8-10-15;/h3-10,21H,2,11-13H2,1H3;1H/b21-19+;
InChIKeyLPHMHADUVHNJIT-UXJRWBAGSA-N
MW454.75 g/mol
LogP3.75
Rot. Bonds7

About ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride

ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride (PubChem CID 16682381) has the molecular formula C19H21BrClN3O3 and a molecular weight of 454.75 g/mol. Its IUPAC name is ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride
PubChem CID16682381
Molecular FormulaC19H21BrClN3O3
Molecular Weight454.75 g/mol
Exact Mass453.05
IUPAC Nameethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=c1\n(CCOc2ccc(Br)cc2)c2ccccc2n1CC(=O)OCC
InChIInChI=1S/C19H20BrN3O3.ClH/c1-2-25-18(24)13-23-17-6-4-3-5-16(17)22(19(23)21)11-12-26-15-9-7-14(20)8-10-15;/h3-10,21H,2,11-13H2,1H3;1H/b21-19+;
InChIKeyLPHMHADUVHNJIT-UXJRWBAGSA-N
XLogP3.75
TPSA69.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.75
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride (CID 16682381) is ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride is Cl.[H]/N=c1\n(CCOc2ccc(Br)cc2)c2ccccc2n1CC(=O)OCC.
What is the InChIKey of ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride?
The InChIKey is LPHMHADUVHNJIT-UXJRWBAGSA-N. The full InChI is InChI=1S/C19H20BrN3O3.ClH/c1-2-25-18(24)13-23-17-6-4-3-5-16(17)22(19(23)21)11-12-26-15-9-7-14(20)8-10-15;/h3-10,21H,2,11-13H2,1H3;1H/b21-19+;.
What are the key properties of ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride?
ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride has a molecular weight of 454.75 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 16682381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).