N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline

C18H20N4O6 — CID 110506393

IUPACN-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
SMILESCCCOc1c(OCC)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O6/c1-3-9-28-18-16(22(25)26)10-13(11-17(18)27-4-2)12-19-20-14-5-7-15(8-6-14)21(23)24/h5-8,10-12,20H,3-4,9H2,1-2H3/b19-12+
InChIKeyAPZCLXPYPFQQRL-XDHOZWIPSA-N
MW388.38 g/mol
LogP4.14
Rot. Bonds10

About N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline

N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline (PubChem CID 110506393) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
PubChem CID110506393
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC NameN-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
SMILESCCCOc1c(OCC)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O6/c1-3-9-28-18-16(22(25)26)10-13(11-17(18)27-4-2)12-19-20-14-5-7-15(8-6-14)21(23)24/h5-8,10-12,20H,3-4,9H2,1-2H3/b19-12+
InChIKeyAPZCLXPYPFQQRL-XDHOZWIPSA-N
XLogP4.14
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.14
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

N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine
CID 110507305
4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline
CID 50887152
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517324
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841926
N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511910
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506441
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 139068939

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline (CID 110506393) is N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline is CCCOc1c(OCC)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline?
The InChIKey is APZCLXPYPFQQRL-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H20N4O6/c1-3-9-28-18-16(22(25)26)10-13(11-17(18)27-4-2)12-19-20-14-5-7-15(8-6-14)21(23)24/h5-8,10-12,20H,3-4,9H2,1-2H3/b19-12+.
What are the key properties of N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline?
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline has a molecular weight of 388.38 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline is sourced from PubChem (CID 110506393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).