1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide

C23H29BrN4O3 — CID 44889168

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCN2CCCC2)c2ccccc2n1CC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H28N4O3.BrH/c1-29-21-10-9-17(15-22(21)30-2)20(28)16-27-19-8-4-3-7-18(19)26(23(27)24)14-13-25-11-5-6-12-25;/h3-4,7-10,15,24H,5-6,11-14,16H2,1-2H3;1H/b24-23+;
InChIKeyUPWHWALPXHQCMU-XMXXDQCKSA-N
MW489.41 g/mol
LogP3.50
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide

1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide (PubChem CID 44889168) has the molecular formula C23H29BrN4O3 and a molecular weight of 489.41 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide
PubChem CID44889168
Molecular FormulaC23H29BrN4O3
Molecular Weight489.41 g/mol
Exact Mass488.14
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCN2CCCC2)c2ccccc2n1CC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H28N4O3.BrH/c1-29-21-10-9-17(15-22(21)30-2)20(28)16-27-19-8-4-3-7-18(19)26(23(27)24)14-13-25-11-5-6-12-25;/h3-4,7-10,15,24H,5-6,11-14,16H2,1-2H3;1H/b24-23+;
InChIKeyUPWHWALPXHQCMU-XMXXDQCKSA-N
XLogP3.50
TPSA72.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 1125264
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CID 163331898
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
CID 110830029
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CID 118052875
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CID 43227598
2-(4-acetylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 110368777
1-(4-ethylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone
CID 86579058
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
methyl 2-[4-[2-(3-hexadecyl-2-iminobenzimidazol-1-yl)acetyl]phenoxy]acetate
CID 3254270
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide (CID 44889168) is 1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide is Br.[H]/N=c1\n(CCN2CCCC2)c2ccccc2n1CC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide?
The InChIKey is UPWHWALPXHQCMU-XMXXDQCKSA-N. The full InChI is InChI=1S/C23H28N4O3.BrH/c1-29-21-10-9-17(15-22(21)30-2)20(28)16-27-19-8-4-3-7-18(19)26(23(27)24)14-13-25-11-5-6-12-25;/h3-4,7-10,15,24H,5-6,11-14,16H2,1-2H3;1H/b24-23+;.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide?
1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide has a molecular weight of 489.41 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 44889168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).