1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one

C24H22ClN4O3+ — CID 4229397

IUPAC1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one
SMILESC=C(NN1C(=O)C[NH+](Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN4O3/c1-17(19-10-12-21(25)13-11-19)26-28-23(30)16-27(15-18-6-3-2-4-7-18)24(28)20-8-5-9-22(14-20)29(31)32/h2-14,24,26H,1,15-16H2/p+1
InChIKeyKAWGXWJKAJFZGN-UHFFFAOYSA-O
MW449.92 g/mol
LogP3.35
Rot. Bonds7

About 1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one

1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one (PubChem CID 4229397) has the molecular formula C24H22ClN4O3+ and a molecular weight of 449.92 g/mol. Its IUPAC name is 1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one.

Molecular Properties

Compound Name1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one
PubChem CID4229397
Molecular FormulaC24H22ClN4O3+
Molecular Weight449.92 g/mol
Exact Mass449.14
IUPAC Name1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one
SMILESC=C(NN1C(=O)C[NH+](Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN4O3/c1-17(19-10-12-21(25)13-11-19)26-28-23(30)16-27(15-18-6-3-2-4-7-18)24(28)20-8-5-9-22(14-20)29(31)32/h2-14,24,26H,1,15-16H2/p+1
InChIKeyKAWGXWJKAJFZGN-UHFFFAOYSA-O
XLogP3.35
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1,3-dibenzyl-2-(3-nitrophenyl)-1,3-diazinane-1,3-diium
CID 7290062
2-(4-chlorophenyl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 25023321
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3130782
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
CID 98381913
(2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid
CID 87616790
dimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 24774447
1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 75217590
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
methyl (2S,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982646
methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982647
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 73453314
N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide
CID 53488341

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one?
The IUPAC name of 1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one (CID 4229397) is 1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one.
What is the SMILES notation for 1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one?
The canonical SMILES for 1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one is C=C(NN1C(=O)C[NH+](Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one?
The InChIKey is KAWGXWJKAJFZGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21ClN4O3/c1-17(19-10-12-21(25)13-11-19)26-28-23(30)16-27(15-18-6-3-2-4-7-18)24(28)20-8-5-9-22(14-20)29(31)32/h2-14,24,26H,1,15-16H2/p+1.
What are the key properties of 1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one?
1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one has a molecular weight of 449.92 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-(4-chlorophenyl)ethenylamino]-2-(3-nitrophenyl)imidazolidin-1-ium-4-one is sourced from PubChem (CID 4229397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).