2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide

C21H23BrN5O4- — CID 53352017

IUPAC2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide
SMILES[Br-].[H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N5O4.BrH/c22-21-24(9-8-23-10-12-30-13-11-23)18-6-1-2-7-19(18)25(21)15-20(27)16-4-3-5-17(14-16)26(28)29;/h1-7,14,22H,8-13,15H2;1H/p-1/b22-21+;
InChIKeyAIARYWHQIJLWML-QUABFQRHSA-M
MW489.35 g/mol
LogP-0.95
Rot. Bonds7

About 2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide

2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide (PubChem CID 53352017) has the molecular formula C21H23BrN5O4- and a molecular weight of 489.35 g/mol. Its IUPAC name is 2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide.

Molecular Properties

Compound Name2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide
PubChem CID53352017
Molecular FormulaC21H23BrN5O4-
Molecular Weight489.35 g/mol
Exact Mass488.09
IUPAC Name2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide
SMILES[Br-].[H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N5O4.BrH/c22-21-24(9-8-23-10-12-30-13-11-23)18-6-1-2-7-19(18)25(21)15-20(27)16-4-3-5-17(14-16)26(28)29;/h1-7,14,22H,8-13,15H2;1H/p-1/b22-21+;
InChIKeyAIARYWHQIJLWML-QUABFQRHSA-M
XLogP-0.95
TPSA106.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 1125264
2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
CID 745106
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
1-(3,4-dimethoxyphenyl)-2-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]ethanone;hydrobromide
CID 44889168
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide
CID 53347415
2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 2265068
2-[3-[(4-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone;hydrobromide
CID 15944760
N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-3-nitrobenzamide
CID 16611977
2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone
CID 130429937
N-methyl-N-(2-morpholin-4-ylethyl)-3-nitroaniline
CID 173013317
morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828

Frequently Asked Questions

What is the IUPAC name of 2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide?
The IUPAC name of 2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide (CID 53352017) is 2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide.
What is the SMILES notation for 2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide?
The canonical SMILES for 2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide is [Br-].[H]/N=c1\n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide?
The InChIKey is AIARYWHQIJLWML-QUABFQRHSA-M. The full InChI is InChI=1S/C21H23N5O4.BrH/c22-21-24(9-8-23-10-12-30-13-11-23)18-6-1-2-7-19(18)25(21)15-20(27)16-4-3-5-17(14-16)26(28)29;/h1-7,14,22H,8-13,15H2;1H/p-1/b22-21+;.
What are the key properties of 2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide?
2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide has a molecular weight of 489.35 g/mol, XLogP of -0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(3-nitrophenyl)ethanone bromide is sourced from PubChem (CID 53352017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).