2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide

C18H19ClN4O5 — CID 9222930

IUPAC2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H19ClN4O5/c1-22(10-17(24)20-12-3-6-14(28-2)7-4-12)11-18(25)21-16-8-5-13(23(26)27)9-15(16)19/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyNDHNXFFHJDQQIJ-UHFFFAOYSA-N
MW406.83 g/mol
LogP2.77
Rot. Bonds8

About 2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide

2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide (PubChem CID 9222930) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
PubChem CID9222930
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC Name2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H19ClN4O5/c1-22(10-17(24)20-12-3-6-14(28-2)7-4-12)11-18(25)21-16-8-5-13(23(26)27)9-15(16)19/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyNDHNXFFHJDQQIJ-UHFFFAOYSA-N
XLogP2.77
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(4-methoxyphenyl)-2-[methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]acetamide
CID 2658350
N-(2-chloro-4-nitrophenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 111336322
N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9288060
2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8729454
N-(3-methoxyphenyl)-2-[methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9198763
2-[benzyl(methyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 8901305
2-[(4-methoxyphenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8778343
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4925407
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509958
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 2658282
N-(2-chloro-4-nitrophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965875

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide (CID 9222930) is 2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide?
The InChIKey is NDHNXFFHJDQQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c1-22(10-17(24)20-12-3-6-14(28-2)7-4-12)11-18(25)21-16-8-5-13(23(26)27)9-15(16)19/h3-9H,10-11H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of 2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide?
2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide has a molecular weight of 406.83 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 9222930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).