N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide

C17H18N4O5 — CID 9110807

IUPACN-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide
SMILESCc1ccc(C)c(NC(=O)CN(C)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O5/c1-11-4-5-12(2)14(8-11)18-17(22)10-19(3)15-7-6-13(20(23)24)9-16(15)21(25)26/h4-9H,10H2,1-3H3,(H,18,22)
InChIKeyYKEQHNIGVGIFAO-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.19
Rot. Bonds6

About N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide

N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide (PubChem CID 9110807) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide
PubChem CID9110807
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC NameN-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide
SMILESCc1ccc(C)c(NC(=O)CN(C)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O5/c1-11-4-5-12(2)14(8-11)18-17(22)10-19(3)15-7-6-13(20(23)24)9-16(15)21(25)26/h4-9H,10H2,1-3H3,(H,18,22)
InChIKeyYKEQHNIGVGIFAO-UHFFFAOYSA-N
XLogP3.19
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-nitrophenyl)-2-(N,2,5-trimethylanilino)acetamide
CID 47060051
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8712213
2-(2-chloro-N-methyl-4-nitroanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 9185774
2-(4-chloro-N-methyl-2-nitroanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 9185746
N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 9479640
2-(4-methyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372663
2-[methyl-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119912691
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9057976
N-(2,3-dimethylphenyl)-2-(N-methyl-2-nitro-4-sulfamoylanilino)acetamide
CID 18281198
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)acetamide
CID 695153

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide (CID 9110807) is N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide is Cc1ccc(C)c(NC(=O)CN(C)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide?
The InChIKey is YKEQHNIGVGIFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-11-4-5-12(2)14(8-11)18-17(22)10-19(3)15-7-6-13(20(23)24)9-16(15)21(25)26/h4-9H,10H2,1-3H3,(H,18,22).
What are the key properties of N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide?
N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide has a molecular weight of 358.35 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-(N-methyl-2,4-dinitroanilino)acetamide is sourced from PubChem (CID 9110807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).