ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide

C15H20BrN3O4 — CID 53376158

IUPACethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide
SMILESBr.[H]N=c1n(CC(=O)OCC)c2ccccc2n1CC(=O)OCC
InChIInChI=1S/C15H19N3O4.BrH/c1-3-21-13(19)9-17-11-7-5-6-8-12(11)18(15(17)16)10-14(20)22-4-2;/h5-8,16H,3-4,9-10H2,1-2H3;1H
InChIKeySOOVOYFOXRTMIO-UHFFFAOYSA-N
MW386.25 g/mol
LogP1.63
Rot. Bonds6

About ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide

ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide (PubChem CID 53376158) has the molecular formula C15H20BrN3O4 and a molecular weight of 386.25 g/mol. Its IUPAC name is ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide.

Molecular Properties

Compound Nameethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide
PubChem CID53376158
Molecular FormulaC15H20BrN3O4
Molecular Weight386.25 g/mol
Exact Mass385.06
IUPAC Nameethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide
SMILESBr.[H]N=c1n(CC(=O)OCC)c2ccccc2n1CC(=O)OCC
InChIInChI=1S/C15H19N3O4.BrH/c1-3-21-13(19)9-17-11-7-5-6-8-12(11)18(15(17)16)10-14(20)22-4-2;/h5-8,16H,3-4,9-10H2,1-2H3;1H
InChIKeySOOVOYFOXRTMIO-UHFFFAOYSA-N
XLogP1.63
TPSA86.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide?
The IUPAC name of ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide (CID 53376158) is ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide.
What is the SMILES notation for ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide?
The canonical SMILES for ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide is Br.[H]N=c1n(CC(=O)OCC)c2ccccc2n1CC(=O)OCC.
What is the InChIKey of ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide?
The InChIKey is SOOVOYFOXRTMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4.BrH/c1-3-21-13(19)9-17-11-7-5-6-8-12(11)18(15(17)16)10-14(20)22-4-2;/h5-8,16H,3-4,9-10H2,1-2H3;1H.
What are the key properties of ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide?
ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide has a molecular weight of 386.25 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-iminobenzimidazol-1-yl]acetate;hydrobromide is sourced from PubChem (CID 53376158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).