methyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide

C23H27BrN4O3 — CID 44889413

IUPACmethyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide
SMILESBr.[H]/N=c1\n(CCN2CCCC2)c2ccccc2n1CC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C23H26N4O3.BrH/c1-30-22(29)18-9-3-2-8-17(18)21(28)16-27-20-11-5-4-10-19(20)26(23(27)24)15-14-25-12-6-7-13-25;/h2-5,8-11,24H,6-7,12-16H2,1H3;1H/b24-23+;
InChIKeyCDEHKEVTSDUUPQ-XMXXDQCKSA-N
MW487.40 g/mol
LogP3.27
Rot. Bonds7

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

methyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide (PubChem CID 44889413) has the molecular formula C23H27BrN4O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is methyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide.

Molecular Properties

Compound Namemethyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide
PubChem CID44889413
Molecular FormulaC23H27BrN4O3
Molecular Weight487.40 g/mol
Exact Mass486.13
IUPAC Namemethyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide
SMILESBr.[H]/N=c1\n(CCN2CCCC2)c2ccccc2n1CC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C23H26N4O3.BrH/c1-30-22(29)18-9-3-2-8-17(18)21(28)16-27-20-11-5-4-10-19(20)26(23(27)24)15-14-25-12-6-7-13-25;/h2-5,8-11,24H,6-7,12-16H2,1H3;1H/b24-23+;
InChIKeyCDEHKEVTSDUUPQ-XMXXDQCKSA-N
XLogP3.27
TPSA80.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide with MolForge

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Related Compounds

methyl 2-[2-(2-imino-3-propylbenzimidazol-1-yl)acetyl]benzoate;hydrobromide
CID 44889409
1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide
CID 44889168
1-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-3-methylbutan-2-one
CID 72550075
1-cyclohexyl-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanone
CID 72549860
2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 1125264
1-(furan-2-yl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide
CID 2881509
2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-1-phenylethanol
CID 2868077
1-(2-phenoxyethyl)-3-(2-piperidin-1-ylethyl)benzimidazol-2-imine
CID 1043068
4-[2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]acetyl]benzonitrile;hydrobromide
CID 163331898
1-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2952649
1-(furan-2-yl)-2-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]ethanol
CID 3130803
diethyl-[2-[2-imino-3-(2-methoxy-2-oxoethyl)benzimidazol-1-yl]ethyl]azanium
CID 5029619

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide?
The IUPAC name of methyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide (CID 44889413) is methyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide.
What is the SMILES notation for methyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide?
The canonical SMILES for methyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide is Br.[H]/N=c1\n(CCN2CCCC2)c2ccccc2n1CC(=O)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide?
The InChIKey is CDEHKEVTSDUUPQ-XMXXDQCKSA-N. The full InChI is InChI=1S/C23H26N4O3.BrH/c1-30-22(29)18-9-3-2-8-17(18)21(28)16-27-20-11-5-4-10-19(20)26(23(27)24)15-14-25-12-6-7-13-25;/h2-5,8-11,24H,6-7,12-16H2,1H3;1H/b24-23+;.
What are the key properties of methyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide?
methyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide has a molecular weight of 487.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetyl]benzoate;hydrobromide is sourced from PubChem (CID 44889413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).