[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

C18H20ClN4O5+ — CID 9222949

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19ClN4O5/c1-22(10-17(24)20-13-4-6-14(28-2)7-5-13)11-18(25)21-15-9-12(19)3-8-16(15)23(26)27/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25)/p+1
InChIKeyMXLUUNZODSFKKP-UHFFFAOYSA-O
MW407.83 g/mol
LogP1.35
Rot. Bonds8

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 9222949) has the molecular formula C18H20ClN4O5+ and a molecular weight of 407.83 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID9222949
Molecular FormulaC18H20ClN4O5+
Molecular Weight407.83 g/mol
Exact Mass407.11
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H19ClN4O5/c1-22(10-17(24)20-13-4-6-14(28-2)7-5-13)11-18(25)21-15-9-12(19)3-8-16(15)23(26)27/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25)/p+1
InChIKeyMXLUUNZODSFKKP-UHFFFAOYSA-O
XLogP1.35
TPSA115.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778299
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 9304248
benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 8901362
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
CID 2658205
[2-(2-chloroanilino)-2-oxoethyl]-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037777
[2-(4-chloroanilino)-2-oxoethyl]-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9167203
2-(4-chlorophenoxy)-N-[3-[[2-(4-chlorophenoxy)acetyl]amino]-4-nitrophenyl]acetamide
CID 4535018
[2-(2-fluoroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2658345
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 3988533
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067592
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]azanium
CID 2114294
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8818470

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (CID 9222949) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is COc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is MXLUUNZODSFKKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClN4O5/c1-22(10-17(24)20-13-4-6-14(28-2)7-5-13)11-18(25)21-15-9-12(19)3-8-16(15)23(26)27/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25)/p+1.
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 407.83 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9222949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).