hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide

C12H16BrN3O2 — CID 658288

IUPAChydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide
SMILES[Br-].[H+].[H]/N=c1\n(CC)c2ccccc2n1CC(=O)OC
InChIInChI=1S/C12H15N3O2.BrH/c1-3-14-9-6-4-5-7-10(9)15(12(14)13)8-11(16)17-2;/h4-7,13H,3,8H2,1-2H3;1H/b13-12+;
InChIKeyTWIUADMBHBQTRD-UEIGIMKUSA-N
MW314.18 g/mol
LogP-1.77
Rot. Bonds3

About hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide

hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide (PubChem CID 658288) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide.

Molecular Properties

Compound Namehydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide
PubChem CID658288
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Namehydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide
SMILES[Br-].[H+].[H]/N=c1\n(CC)c2ccccc2n1CC(=O)OC
InChIInChI=1S/C12H15N3O2.BrH/c1-3-14-9-6-4-5-7-10(9)15(12(14)13)8-11(16)17-2;/h4-7,13H,3,8H2,1-2H3;1H/b13-12+;
InChIKeyTWIUADMBHBQTRD-UEIGIMKUSA-N
XLogP-1.77
TPSA60.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 5-1.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl-[2-[2-imino-3-(2-methoxy-2-oxoethyl)benzimidazol-1-yl]ethyl]azanium
CID 5029619
methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate
CID 780689
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-methoxyphenyl)ethanone;hydrobromide
CID 90485166
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(furan-2-yl)ethanone
CID 648019
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide
CID 52997824
2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanol;hydrochloride
CID 2857928
1-ethyl-3-propylbenzimidazol-2-imine;hydrobromide
CID 52997879
methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide
CID 44889409
methyl 2-carbazol-9-ylacetate
CID 3745219
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-phenylethanol
CID 3123763
methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate
CID 3254270
ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate
CID 35215833

Frequently Asked Questions

What is the IUPAC name of hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide?
The IUPAC name of hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide (CID 658288) is hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide.
What is the SMILES notation for hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide?
The canonical SMILES for hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide is [Br-].[H+].[H]/N=c1\n(CC)c2ccccc2n1CC(=O)OC.
What is the InChIKey of hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide?
The InChIKey is TWIUADMBHBQTRD-UEIGIMKUSA-N. The full InChI is InChI=1S/C12H15N3O2.BrH/c1-3-14-9-6-4-5-7-10(9)15(12(14)13)8-11(16)17-2;/h4-7,13H,3,8H2,1-2H3;1H/b13-12+;.
What are the key properties of hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide?
hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide has a molecular weight of 314.18 g/mol, XLogP of -1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide is sourced from PubChem (CID 658288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).