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

C19H20BrN3O3 — CID 3421166

IUPACethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate
SMILES[H]/N=c1\n(CCOc2ccc(Br)cc2)c2ccccc2n1CC(=O)OCC
InChIInChI=1S/C19H20BrN3O3/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/b21-19+
InChIKeyPUGHBWUJXVNMRF-XUTLUUPISA-N
MW418.29 g/mol
LogP3.33
Rot. Bonds7

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

ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate (PubChem CID 3421166) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate
PubChem CID3421166
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Nameethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate
SMILES[H]/N=c1\n(CCOc2ccc(Br)cc2)c2ccccc2n1CC(=O)OCC
InChIInChI=1S/C19H20BrN3O3/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/b21-19+
InChIKeyPUGHBWUJXVNMRF-XUTLUUPISA-N
XLogP3.33
TPSA69.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate (CID 3421166) is ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate is [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?
The InChIKey is PUGHBWUJXVNMRF-XUTLUUPISA-N. The full InChI is InChI=1S/C19H20BrN3O3/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/b21-19+.
What are the key properties of ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate?
ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate has a molecular weight of 418.29 g/mol, XLogP of 3.33, 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 is sourced from PubChem (CID 3421166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).