[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C20H24ClN4O4+ — CID 9339514

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1
InChIInChI=1S/C20H23ClN4O4/c1-12-7-13(2)20(14(3)8-12)23-19(27)11-24(4)10-18(26)22-17-6-5-15(25(28)29)9-16(17)21/h5-9H,10-11H2,1-4H3,(H,22,26)(H,23,27)/p+1
InChIKeyBAVPFCQFZAZKDU-UHFFFAOYSA-O
MW419.89 g/mol
LogP2.27
Rot. Bonds7

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 9339514) has the molecular formula C20H24ClN4O4+ and a molecular weight of 419.89 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
PubChem CID9339514
Molecular FormulaC20H24ClN4O4+
Molecular Weight419.89 g/mol
Exact Mass419.15
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1
InChIInChI=1S/C20H23ClN4O4/c1-12-7-13(2)20(14(3)8-12)23-19(27)11-24(4)10-18(26)22-17-6-5-15(25(28)29)9-16(17)21/h5-9H,10-11H2,1-4H3,(H,22,26)(H,23,27)/p+1
InChIKeyBAVPFCQFZAZKDU-UHFFFAOYSA-O
XLogP2.27
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.27
H-Bond Donors ≤ 53
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

[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339154
[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037855
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805390
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
2-(2-chloro-N-methyl-4-nitroanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 9185774
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794772
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[2-(2,6-dichloroanilino)-2-oxoethyl]-methylazanium
CID 9287213
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024107
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8527070
N-(2-chloro-4-nitrophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60868352
N-(2-chloro-4-nitrophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908576

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 9339514) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is Cc1cc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The InChIKey is BAVPFCQFZAZKDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23ClN4O4/c1-12-7-13(2)20(14(3)8-12)23-19(27)11-24(4)10-18(26)22-17-6-5-15(25(28)29)9-16(17)21/h5-9H,10-11H2,1-4H3,(H,22,26)(H,23,27)/p+1.
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 419.89 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 9339514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).