2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide

C18H21N3O4 — CID 133424491

IUPAC2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(N(C)CC(=O)Nc2ccc(C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-4-25-17-11-15(9-10-16(17)21(23)24)20(3)12-18(22)19-14-7-5-13(2)6-8-14/h5-11H,4,12H2,1-3H3,(H,19,22)
InChIKeyFESFEOJGGOPWGX-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.38
Rot. Bonds7

About 2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide

2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide (PubChem CID 133424491) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide
PubChem CID133424491
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(N(C)CC(=O)Nc2ccc(C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-4-25-17-11-15(9-10-16(17)21(23)24)20(3)12-18(22)19-14-7-5-13(2)6-8-14/h5-11H,4,12H2,1-3H3,(H,19,22)
InChIKeyFESFEOJGGOPWGX-UHFFFAOYSA-N
XLogP3.38
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,6-dimethylphenyl)-2-(3-methoxy-N-methyl-4-nitroanilino)acetamide
CID 133334396
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
N-(4-methoxyphenyl)-3-(5-methyl-2-nitrophenoxy)propanamide
CID 38763636
2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 113285812
methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
CID 63677941
2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8729454
2-(4-methyl-N-[2-(4-methylanilino)-2-oxoethyl]anilino)-N-(4-methylphenyl)acetamide
CID 2645683
2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
CID 63672077
2-[methyl(naphthalen-2-yl)amino]-N-(4-nitrophenyl)acetamide
CID 8593287
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid
CID 63671403

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide (CID 133424491) is 2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide is CCOc1cc(N(C)CC(=O)Nc2ccc(C)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide?
The InChIKey is FESFEOJGGOPWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-4-25-17-11-15(9-10-16(17)21(23)24)20(3)12-18(22)19-14-7-5-13(2)6-8-14/h5-11H,4,12H2,1-3H3,(H,19,22).
What are the key properties of 2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide?
2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide has a molecular weight of 343.38 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 133424491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).