ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide

C18H20BrN3O2 — CID 6603532

IUPACethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)OCC)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C18H19N3O2.BrH/c1-2-23-17(22)13-21-16-11-7-6-10-15(16)20(18(21)19)12-14-8-4-3-5-9-14;/h3-11,19H,2,12-13H2,1H3;1H/b19-18-;
InChIKeyIVYUTNHOPUOHAV-TVWXOORISA-N
MW390.28 g/mol
LogP3.11
Rot. Bonds5

About ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide

ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide (PubChem CID 6603532) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide.

Molecular Properties

Compound Nameethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide
PubChem CID6603532
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Nameethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)OCC)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C18H19N3O2.BrH/c1-2-23-17(22)13-21-16-11-7-6-10-15(16)20(18(21)19)12-14-8-4-3-5-9-14;/h3-11,19H,2,12-13H2,1H3;1H/b19-18-;
InChIKeyIVYUTNHOPUOHAV-TVWXOORISA-N
XLogP3.11
TPSA60.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide?
The IUPAC name of ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide (CID 6603532) is ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide.
What is the SMILES notation for ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide?
The canonical SMILES for ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide is Br.[H]/N=c1\n(CC(=O)OCC)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide?
The InChIKey is IVYUTNHOPUOHAV-TVWXOORISA-N. The full InChI is InChI=1S/C18H19N3O2.BrH/c1-2-23-17(22)13-21-16-11-7-6-10-15(16)20(18(21)19)12-14-8-4-3-5-9-14;/h3-11,19H,2,12-13H2,1H3;1H/b19-18-;.
What are the key properties of ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide?
ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide has a molecular weight of 390.28 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide is sourced from PubChem (CID 6603532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).