methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide

C20H22BrN3O3 — CID 44889409

IUPACmethyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide
SMILESBr.[H]/N=c1\n(CCC)c2ccccc2n1CC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C20H21N3O3.BrH/c1-3-12-22-16-10-6-7-11-17(16)23(20(22)21)13-18(24)14-8-4-5-9-15(14)19(25)26-2;/h4-11,21H,3,12-13H2,1-2H3;1H/b21-20+;
InChIKeyFCWWUCWQTZRADA-ANVLNOONSA-N
MW432.32 g/mol
LogP3.58
Rot. Bonds6

About methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide

methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide (PubChem CID 44889409) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide.

Molecular Properties

Compound Namemethyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide
PubChem CID44889409
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Namemethyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide
SMILESBr.[H]/N=c1\n(CCC)c2ccccc2n1CC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C20H21N3O3.BrH/c1-3-12-22-16-10-6-7-11-17(16)23(20(22)21)13-18(24)14-8-4-5-9-15(14)19(25)26-2;/h4-11,21H,3,12-13H2,1-2H3;1H/b21-20+;
InChIKeyFCWWUCWQTZRADA-ANVLNOONSA-N
XLogP3.58
TPSA77.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide
CID 44889413
1-(3,5-difluorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanone
CID 118052875
1-ethyl-3-propylbenzimidazol-2-imine;hydrobromide
CID 52997879
2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
CID 745106
1-(2-imino-3-propylbenzimidazol-1-yl)propan-2-ol
CID 3123773
diethyl-[2-[2-imino-3-(2-methoxy-2-oxoethyl)benzimidazol-1-yl]ethyl]azanium
CID 5029619
hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide
CID 658288
2-imino-3-propylbenzimidazol-1-amine;hydroiodide
CID 2853922
methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate
CID 3254270
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone
CID 2851129
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-(3-methoxyphenyl)ethanone;hydrobromide
CID 90485166
1-[2-(2-methylphenoxy)ethyl]-3-propylbenzimidazol-2-imine;hydrobromide
CID 2932291

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide?
The IUPAC name of methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide (CID 44889409) is methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide.
What is the SMILES notation for methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide?
The canonical SMILES for methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide is Br.[H]/N=c1\n(CCC)c2ccccc2n1CC(=O)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide?
The InChIKey is FCWWUCWQTZRADA-ANVLNOONSA-N. The full InChI is InChI=1S/C20H21N3O3.BrH/c1-3-12-22-16-10-6-7-11-17(16)23(20(22)21)13-18(24)14-8-4-5-9-15(14)19(25)26-2;/h4-11,21H,3,12-13H2,1-2H3;1H/b21-20+;.
What are the key properties of methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide?
methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide has a molecular weight of 432.32 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide is sourced from PubChem (CID 44889409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).