2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide

C22H29BrN4O — CID 2849764

IUPAC2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCN(CC)CC)c2ccccc2n1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28N4O.BrH/c1-4-24(5-2)14-15-25-19-8-6-7-9-20(19)26(22(25)23)16-21(27)18-12-10-17(3)11-13-18;/h6-13,23H,4-5,14-16H2,1-3H3;1H/b23-22+;
InChIKeyBSIYEUZTOQSGMO-PGCQSHBKSA-N
MW445.41 g/mol
LogP4.03
Rot. Bonds8

About 2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide

2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide (PubChem CID 2849764) has the molecular formula C22H29BrN4O and a molecular weight of 445.41 g/mol. Its IUPAC name is 2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide
PubChem CID2849764
Molecular FormulaC22H29BrN4O
Molecular Weight445.41 g/mol
Exact Mass444.15
IUPAC Name2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CCN(CC)CC)c2ccccc2n1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28N4O.BrH/c1-4-24(5-2)14-15-25-19-8-6-7-9-20(19)26(22(25)23)16-21(27)18-12-10-17(3)11-13-18;/h6-13,23H,4-5,14-16H2,1-3H3;1H/b23-22+;
InChIKeyBSIYEUZTOQSGMO-PGCQSHBKSA-N
XLogP4.03
TPSA54.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide (CID 2849764) is 2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide is Br.[H]/N=c1\n(CCN(CC)CC)c2ccccc2n1CC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide?
The InChIKey is BSIYEUZTOQSGMO-PGCQSHBKSA-N. The full InChI is InChI=1S/C22H28N4O.BrH/c1-4-24(5-2)14-15-25-19-8-6-7-9-20(19)26(22(25)23)16-21(27)18-12-10-17(3)11-13-18;/h6-13,23H,4-5,14-16H2,1-3H3;1H/b23-22+;.
What are the key properties of 2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide?
2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide has a molecular weight of 445.41 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(4-methylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 2849764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).