N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline

C18H20N4O6 — CID 6264604

IUPACN-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline
SMILESCCC(C)Oc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N4O6/c1-4-12(2)28-17-8-5-13(9-18(17)27-3)11-19-20-15-7-6-14(21(23)24)10-16(15)22(25)26/h5-12,20H,4H2,1-3H3/b19-11-
InChIKeyJCJZTJSAGPGOJX-ODLFYWEKSA-N
MW388.38 g/mol
LogP4.13
Rot. Bonds9

About N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline

N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline (PubChem CID 6264604) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline
PubChem CID6264604
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC NameN-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline
SMILESCCC(C)Oc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N4O6/c1-4-12(2)28-17-8-5-13(9-18(17)27-3)11-19-20-15-7-6-14(21(23)24)10-16(15)22(25)26/h5-12,20H,4H2,1-3H3/b19-11-
InChIKeyJCJZTJSAGPGOJX-ODLFYWEKSA-N
XLogP4.13
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4506105
ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126214584
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111745
4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 136671550
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 3280736
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126082313
2,4-dinitro-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6282029
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236
2-[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126013668
N-[(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3252577
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline (CID 6264604) is N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline is CCC(C)Oc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is JCJZTJSAGPGOJX-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H20N4O6/c1-4-12(2)28-17-8-5-13(9-18(17)27-3)11-19-20-15-7-6-14(21(23)24)10-16(15)22(25)26/h5-12,20H,4H2,1-3H3/b19-11-.
What are the key properties of N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline?
N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 388.38 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-butan-2-yloxy-3-methoxyphenyl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 6264604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).