N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline

C21H21N3O4 — CID 126014539

IUPACN-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline
SMILESCCOc1ccc2ccc(OCC)c(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C21H21N3O4/c1-3-27-18-11-5-15-6-12-21(28-4-2)20(19(15)13-18)14-22-23-16-7-9-17(10-8-16)24(25)26/h5-14,23H,3-4H2,1-2H3/b22-14+
InChIKeySDPFOFVADYTVSU-HYARGMPZSA-N
MW379.42 g/mol
LogP4.99
Rot. Bonds8

About N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline

N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline (PubChem CID 126014539) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline
PubChem CID126014539
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline
SMILESCCOc1ccc2ccc(OCC)c(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C21H21N3O4/c1-3-27-18-11-5-15-6-12-21(28-4-2)20(19(15)13-18)14-22-23-16-7-9-17(10-8-16)24(25)26/h5-14,23H,3-4H2,1-2H3/b22-14+
InChIKeySDPFOFVADYTVSU-HYARGMPZSA-N
XLogP4.99
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.99
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-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 139068939
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-nitroaniline
CID 110842100
N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 6081943
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439
CID 89247177
CID 89247177
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
CID 96867531
N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842391
N-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]aniline
CID 126015225
2-[(2E)-2-[(2,7-diethoxynaphthalen-1-yl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 126011754
2,3,4,5,6-pentafluoro-N-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]aniline
CID 5182434

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline (CID 126014539) is N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline is CCOc1ccc2ccc(OCC)c(/C=N/Nc3ccc([N+](=O)[O-])cc3)c2c1.
What is the InChIKey of N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline?
The InChIKey is SDPFOFVADYTVSU-HYARGMPZSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-27-18-11-5-15-6-12-21(28-4-2)20(19(15)13-18)14-22-23-16-7-9-17(10-8-16)24(25)26/h5-14,23H,3-4H2,1-2H3/b22-14+.
What are the key properties of N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline?
N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline has a molecular weight of 379.42 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,7-diethoxynaphthalen-1-yl)methylideneamino]-4-nitroaniline is sourced from PubChem (CID 126014539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).