N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide

C19H21ClN4O4 — CID 9167207

IUPACN-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide
SMILESCc1cc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H21ClN4O4/c1-12-8-16(17(24(27)28)9-13(12)2)22-19(26)11-23(3)10-18(25)21-15-6-4-14(20)5-7-15/h4-9H,10-11H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyKFNZDSKWIAELES-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.37
Rot. Bonds7

About N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide

N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide (PubChem CID 9167207) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide
PubChem CID9167207
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC NameN-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide
SMILESCc1cc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H21ClN4O4/c1-12-8-16(17(24(27)28)9-13(12)2)22-19(26)11-23(3)10-18(25)21-15-6-4-14(20)5-7-15/h4-9H,10-11H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyKFNZDSKWIAELES-UHFFFAOYSA-N
XLogP3.37
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.37
H-Bond Donors ≤ 52
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-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-chlorophenyl)acetamide
CID 9166949
2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8729454
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(4-chloro-3-nitrophenyl)acetamide
CID 18078774
N-(4,5-dimethyl-2-nitrophenyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 8797888
N-(4-chlorophenyl)-2-[[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9167331
N-(4,5-dimethyl-2-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9431761
N-(4-chloro-2-nitrophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433855
2-(4-chloro-2-methylphenoxy)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8709034
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4967870
2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8729343
N-(4-chlorophenyl)-2-[[2-(2,4-difluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 4818872
2-(4-chloro-N-methyl-2-nitroanilino)-N-(4-fluorophenyl)acetamide
CID 9183842

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide (CID 9167207) is N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide is Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide?
The InChIKey is KFNZDSKWIAELES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-12-8-16(17(24(27)28)9-13(12)2)22-19(26)11-23(3)10-18(25)21-15-6-4-14(20)5-7-15/h4-9H,10-11H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide?
N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide has a molecular weight of 404.85 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-methylamino]acetamide is sourced from PubChem (CID 9167207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).