N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide

C17H17N3O4 — CID 3566459

IUPACN-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
SMILESCCOc1ccc(C=NNC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C17H17N3O4/c1-3-24-15-7-4-13(5-8-15)11-18-19-17(21)14-6-9-16(20(22)23)12(2)10-14/h4-11H,3H2,1-2H3,(H,19,21)
InChIKeyDXGSEJLEOJDIPF-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.07
Rot. Bonds6

About N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide

N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide (PubChem CID 3566459) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
PubChem CID3566459
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide
SMILESCCOc1ccc(C=NNC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C17H17N3O4/c1-3-24-15-7-4-13(5-8-15)11-18-19-17(21)14-6-9-16(20(22)23)12(2)10-14/h4-11H,3H2,1-2H3,(H,19,21)
InChIKeyDXGSEJLEOJDIPF-UHFFFAOYSA-N
XLogP3.07
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6009398
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 5418193
4-ethoxy-N-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 136700737
4-ethoxy-N-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]benzamide
CID 9214766
4-ethoxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4249365
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
4-ethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5403359
4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 3896584
4-ethoxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 135472605
N-[(5-ethylthiophen-2-yl)methylideneamino]-3-methyl-4-nitrobenzamide
CID 4122673
N-[(4-tert-butylphenyl)methylideneamino]-4-ethoxybenzamide
CID 4132757
4-chloro-N-[(Z)-(4-ethoxyphenyl)methylideneamino]benzamide
CID 5402776

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide (CID 3566459) is N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide is CCOc1ccc(C=NNC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide?
The InChIKey is DXGSEJLEOJDIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-3-24-15-7-4-13(5-8-15)11-18-19-17(21)14-6-9-16(20(22)23)12(2)10-14/h4-11H,3H2,1-2H3,(H,19,21).
What are the key properties of N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide?
N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide has a molecular weight of 327.34 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methylideneamino]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 3566459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).