[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium

C19H22ClN4O4+ — CID 9304248

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
SMILESCCc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN4O4/c1-3-13-6-4-5-7-15(13)21-18(25)11-23(2)12-19(26)22-16-10-14(20)8-9-17(16)24(27)28/h4-10H,3,11-12H2,1-2H3,(H,21,25)(H,22,26)/p+1
InChIKeyDHQFJJXAGFOHHG-UHFFFAOYSA-O
MW405.86 g/mol
LogP1.90
Rot. Bonds8

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium

[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 9304248) has the molecular formula C19H22ClN4O4+ and a molecular weight of 405.86 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
PubChem CID9304248
Molecular FormulaC19H22ClN4O4+
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
SMILESCCc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN4O4/c1-3-13-6-4-5-7-15(13)21-18(25)11-23(2)12-19(26)22-16-10-14(20)8-9-17(16)24(27)28/h4-10H,3,11-12H2,1-2H3,(H,21,25)(H,22,26)/p+1
InChIKeyDHQFJJXAGFOHHG-UHFFFAOYSA-O
XLogP1.90
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 51.90
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

benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 8901362
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222949
(2,3-dichlorophenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9039683
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 9304035
(4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 7830803
[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037855
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9288051
2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide
CID 60646934
N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide
CID 8828624
[2-(2-chloroanilino)-2-oxoethyl]-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037777
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906350
(2-cyanophenyl)methyl-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 8789289

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium (CID 9304248) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium is CCc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is DHQFJJXAGFOHHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClN4O4/c1-3-13-6-4-5-7-15(13)21-18(25)11-23(2)12-19(26)22-16-10-14(20)8-9-17(16)24(27)28/h4-10H,3,11-12H2,1-2H3,(H,21,25)(H,22,26)/p+1.
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 405.86 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9304248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).