N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline

C32H34N6O8 — CID 139068939

IUPACN-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
SMILESCCOc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC.CCOc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/2C16H17N3O4/c2*1-3-23-15-9-4-12(10-16(15)22-2)11-17-18-13-5-7-14(8-6-13)19(20)21/h2*4-11,18H,3H2,1-2H3/b2*17-11+
InChIKeyNQIINSRTILTOMG-IPUHMNBYSA-N
MW630.66 g/mol
LogP6.90
Rot. Bonds14

About N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline

N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline (PubChem CID 139068939) has the molecular formula C32H34N6O8 and a molecular weight of 630.66 g/mol. Its IUPAC name is N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
PubChem CID139068939
Molecular FormulaC32H34N6O8
Molecular Weight630.66 g/mol
Exact Mass630.24
IUPAC NameN-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
SMILESCCOc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC.CCOc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/2C16H17N3O4/c2*1-3-23-15-9-4-12(10-16(15)22-2)11-17-18-13-5-7-14(8-6-13)19(20)21/h2*4-11,18H,3H2,1-2H3/b2*17-11+
InChIKeyNQIINSRTILTOMG-IPUHMNBYSA-N
XLogP6.90
TPSA171.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.66
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506441
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
CID 96867531
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 3512244
2-[2-methoxy-4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 110842113
(2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126019714
N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 6081943
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842266
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]aniline
CID 169383316

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline (CID 139068939) is N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline is CCOc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC.CCOc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline?
The InChIKey is NQIINSRTILTOMG-IPUHMNBYSA-N. The full InChI is InChI=1S/2C16H17N3O4/c2*1-3-23-15-9-4-12(10-16(15)22-2)11-17-18-13-5-7-14(8-6-13)19(20)21/h2*4-11,18H,3H2,1-2H3/b2*17-11+.
What are the key properties of N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline?
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline has a molecular weight of 630.66 g/mol, XLogP of 6.90, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline is sourced from PubChem (CID 139068939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).