N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide

C19H21ClN4O4 — CID 9288060

IUPACN-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
SMILESCc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1C
InChIInChI=1S/C19H21ClN4O4/c1-12-5-4-6-16(13(12)2)21-18(25)10-23(3)11-19(26)22-17-8-7-14(24(27)28)9-15(17)20/h4-9H,10-11H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyAYCBHLBOBPLRDK-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.37
Rot. Bonds7

About N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide

N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide (PubChem CID 9288060) has the molecular formula C19H21ClN4O4 and a molecular weight of 404.85 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
PubChem CID9288060
Molecular FormulaC19H21ClN4O4
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
SMILESCc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1C
InChIInChI=1S/C19H21ClN4O4/c1-12-5-4-6-16(13(12)2)21-18(25)10-23(3)11-19(26)22-17-8-7-14(24(27)28)9-15(17)20/h4-9H,10-11H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyAYCBHLBOBPLRDK-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-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9288076
N-(2-chloro-4-methylphenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9287929
2-[benzyl(methyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 8901305
N-(2-chloro-4-nitrophenyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 111336322
2-[[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222930
N-(2-chloro-4-nitrophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965875
N-(4-chloro-2-fluorophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9287978
3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 38508977
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 9287854
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
N-(3-chlorophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9287939
N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2948916

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide (CID 9288060) is N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide is Cc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1C.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide?
The InChIKey is AYCBHLBOBPLRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4/c1-12-5-4-6-16(13(12)2)21-18(25)10-23(3)11-19(26)22-17-8-7-14(24(27)28)9-15(17)20/h4-9H,10-11H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide?
N-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-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-(2-chloro-4-nitrophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide is sourced from PubChem (CID 9288060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).