[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium

C18H20ClN4O5+ — CID 2658205

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
SMILESCOc1ccc(Cl)cc1NC(=O)C[NH+](C)CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19ClN4O5/c1-22(10-17(24)20-13-4-3-5-14(9-13)23(26)27)11-18(25)21-15-8-12(19)6-7-16(15)28-2/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25)/p+1
InChIKeyORBKILDGODNZPI-UHFFFAOYSA-O
MW407.83 g/mol
LogP1.35
Rot. Bonds8

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium (PubChem CID 2658205) has the molecular formula C18H20ClN4O5+ and a molecular weight of 407.83 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
PubChem CID2658205
Molecular FormulaC18H20ClN4O5+
Molecular Weight407.83 g/mol
Exact Mass407.11
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
SMILESCOc1ccc(Cl)cc1NC(=O)C[NH+](C)CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19ClN4O5/c1-22(10-17(24)20-13-4-3-5-14(9-13)23(26)27)11-18(25)21-15-8-12(19)6-7-16(15)28-2/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25)/p+1
InChIKeyORBKILDGODNZPI-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-chlorophenoxy)ethyl-[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-methylazanium
CID 9252441
2-(2,4-dichlorophenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9268719
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222949
N'-(5-chloro-2-methoxyphenyl)-N-(3-methylphenyl)propanediamide
CID 108953026
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23096856
N-(5-chloro-2-methoxyphenyl)-2-[(2-methoxy-5-nitrophenyl)methyl-methylamino]acetamide
CID 27245257
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406721
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9222379
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 2698245
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 7830809
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9166865
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium (CID 2658205) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium is COc1ccc(Cl)cc1NC(=O)C[NH+](C)CC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is ORBKILDGODNZPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClN4O5/c1-22(10-17(24)20-13-4-3-5-14(9-13)23(26)27)11-18(25)21-15-8-12(19)6-7-16(15)28-2/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25)/p+1.
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium 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-methoxyanilino)-2-oxoethyl]-methyl-[2-(3-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 2658205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).