2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide

C22H27BrN4O2 — CID 51062841

IUPAC2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2c(N)n(CCN3CCOCC3)c3ccccc32)cc1.[Br-]
InChIInChI=1S/C22H26N4O2.BrH/c1-17-6-8-18(9-7-17)21(27)16-26-20-5-3-2-4-19(20)25(22(26)23)11-10-24-12-14-28-15-13-24;/h2-9,23H,10-16H2,1H3;1H
InChIKeyFNEJYLGQZLNGOT-UHFFFAOYSA-N
MW459.39 g/mol
LogP-0.96
Rot. Bonds6

About 2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide

2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide (PubChem CID 51062841) has the molecular formula C22H27BrN4O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
PubChem CID51062841
Molecular FormulaC22H27BrN4O2
Molecular Weight459.39 g/mol
Exact Mass458.13
IUPAC Name2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2c(N)n(CCN3CCOCC3)c3ccccc32)cc1.[Br-]
InChIInChI=1S/C22H26N4O2.BrH/c1-17-6-8-18(9-7-17)21(27)16-26-20-5-3-2-4-19(20)25(22(26)23)11-10-24-12-14-28-15-13-24;/h2-9,23H,10-16H2,1H3;1H
InChIKeyFNEJYLGQZLNGOT-UHFFFAOYSA-N
XLogP-0.96
TPSA64.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
1-(1-adamantyl)-2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]ethanone
CID 7060423
1-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]propan-2-one
CID 4079221
2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 1125264
1-(1-adamantyl)-2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]ethanone bromide
CID 14772822
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031
2-(2-chloro-3-prop-2-enylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 5172498
(2S)-1-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 6965426
2-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-1-(furan-2-yl)ethanone
CID 4002263
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine
CID 7308203
3-[bis(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
CID 67595705

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide?
The IUPAC name of 2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide (CID 51062841) is 2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide.
What is the SMILES notation for 2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide?
The canonical SMILES for 2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide is Cc1ccc(C(=O)C[n+]2c(N)n(CCN3CCOCC3)c3ccccc32)cc1.[Br-].
What is the InChIKey of 2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide?
The InChIKey is FNEJYLGQZLNGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.BrH/c1-17-6-8-18(9-7-17)21(27)16-26-20-5-3-2-4-19(20)25(22(26)23)11-10-24-12-14-28-15-13-24;/h2-9,23H,10-16H2,1H3;1H.
What are the key properties of 2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide?
2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide has a molecular weight of 459.39 g/mol, XLogP of -0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide is sourced from PubChem (CID 51062841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).