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

C21H23BrCl2N4O2 — CID 6602688

IUPAC1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N4O2.BrH/c22-16-6-5-15(13-17(16)23)20(28)14-27-19-4-2-1-3-18(19)26(21(27)24)8-7-25-9-11-29-12-10-25;/h1-6,13,24H,7-12,14H2;1H/b24-21+;
InChIKeyCUNCRXPZKUAVNS-BBCFSJFZSA-N
MW514.25 g/mol
LogP4.02
Rot. Bonds6

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

1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide (PubChem CID 6602688) has the molecular formula C21H23BrCl2N4O2 and a molecular weight of 514.25 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide
PubChem CID6602688
Molecular FormulaC21H23BrCl2N4O2
Molecular Weight514.25 g/mol
Exact Mass512.04
IUPAC Name1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2N4O2.BrH/c22-16-6-5-15(13-17(16)23)20(28)14-27-19-4-2-1-3-18(19)26(21(27)24)8-7-25-9-11-29-12-10-25;/h1-6,13,24H,7-12,14H2;1H/b24-21+;
InChIKeyCUNCRXPZKUAVNS-BBCFSJFZSA-N
XLogP4.02
TPSA63.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.25
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide (CID 6602688) is 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide is Br.[H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide?
The InChIKey is CUNCRXPZKUAVNS-BBCFSJFZSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2.BrH/c22-16-6-5-15(13-17(16)23)20(28)14-27-19-4-2-1-3-18(19)26(21(27)24)8-7-25-9-11-29-12-10-25;/h1-6,13,24H,7-12,14H2;1H/b24-21+;.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide?
1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide has a molecular weight of 514.25 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 6602688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).