3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline

C18H20ClN3O4 — CID 110506565

IUPAC3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
SMILESCCOc1cc(OCC)c([N+](=O)[O-])cc1/C=N/Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H20ClN3O4/c1-4-25-17-10-18(26-5-2)16(22(23)24)8-13(17)11-20-21-14-7-6-12(3)15(19)9-14/h6-11,21H,4-5H2,1-3H3/b20-11+
InChIKeyPLEHVBQDMQOOPZ-RGVLZGJSSA-N
MW377.83 g/mol
LogP4.80
Rot. Bonds8

About 3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline

3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline (PubChem CID 110506565) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
PubChem CID110506565
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
SMILESCCOc1cc(OCC)c([N+](=O)[O-])cc1/C=N/Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H20ClN3O4/c1-4-25-17-10-18(26-5-2)16(22(23)24)8-13(17)11-20-21-14-7-6-12(3)15(19)9-14/h6-11,21H,4-5H2,1-3H3/b20-11+
InChIKeyPLEHVBQDMQOOPZ-RGVLZGJSSA-N
XLogP4.80
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.80
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

3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110506514
3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506546
3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methylaniline
CID 18269387
5-chloro-4-[(2Z)-2-[(2,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509824
2-[(2Z)-2-[(2,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136787683
3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
CID 9069299
4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135622238
N-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110530352
4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-nitrophenol
CID 136704830
N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506922
N-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 110509446
N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506678

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline?
The IUPAC name of 3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline (CID 110506565) is 3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline is CCOc1cc(OCC)c([N+](=O)[O-])cc1/C=N/Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline?
The InChIKey is PLEHVBQDMQOOPZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-4-25-17-10-18(26-5-2)16(22(23)24)8-13(17)11-20-21-14-7-6-12(3)15(19)9-14/h6-11,21H,4-5H2,1-3H3/b20-11+.
What are the key properties of 3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline?
3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline has a molecular weight of 377.83 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline is sourced from PubChem (CID 110506565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).