N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline

C17H19N3O4 — CID 110506441

IUPACN-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline
SMILESCCCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C17H19N3O4/c1-3-10-24-17-11-13(4-9-16(17)23-2)12-18-19-14-5-7-15(8-6-14)20(21)22/h4-9,11-12,19H,3,10H2,1-2H3/b18-12+
InChIKeyKLQLLLMDRBSGIC-LDADJPATSA-N
MW329.36 g/mol
LogP3.84
Rot. Bonds8

About N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline

N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline (PubChem CID 110506441) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline
PubChem CID110506441
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline
SMILESCCCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C17H19N3O4/c1-3-10-24-17-11-13(4-9-16(17)23-2)12-18-19-14-5-7-15(8-6-14)20(21)22/h4-9,11-12,19H,3,10H2,1-2H3/b18-12+
InChIKeyKLQLLLMDRBSGIC-LDADJPATSA-N
XLogP3.84
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 139068939
4-[(2Z)-2-[(4-methoxy-3-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9012910
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]aniline
CID 110337885
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
(2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126019714
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842266
2-[2-methoxy-4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]-N-phenylacetamide
CID 110842113
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
CID 96867531
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline (CID 110506441) is N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline is CCCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OC.
What is the InChIKey of N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline?
The InChIKey is KLQLLLMDRBSGIC-LDADJPATSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-10-24-17-11-13(4-9-16(17)23-2)12-18-19-14-5-7-15(8-6-14)20(21)22/h4-9,11-12,19H,3,10H2,1-2H3/b18-12+.
What are the key properties of N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline?
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline has a molecular weight of 329.36 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline is sourced from PubChem (CID 110506441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).