3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile

C18H18N4O2 — CID 102003294

IUPAC3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N4O2/c1-2-21(13-3-12-19)17-10-6-16(7-11-17)20-14-15-4-8-18(9-5-15)22(23)24/h4-11,14H,2-3,13H2,1H3/b20-14+
InChIKeyWWZASQBFJAXQQJ-XSFVSMFZSA-N
MW322.37 g/mol
LogP4.09
Rot. Bonds7

About 3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile

3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile (PubChem CID 102003294) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile
PubChem CID102003294
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N4O2/c1-2-21(13-3-12-19)17-10-6-16(7-11-17)20-14-15-4-8-18(9-5-15)22(23)24/h4-11,14H,2-3,13H2,1H3/b20-14+
InChIKeyWWZASQBFJAXQQJ-XSFVSMFZSA-N
XLogP4.09
TPSA82.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile 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

4-[(2,4-dinitrophenyl)iminomethyl]-N,N-diethylaniline
CID 102398892
N'-ethyl-N'-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethane-1,2-diamine
CID 90277351
N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
CID 67941461
4-[[4-(diethylamino)phenyl]iminomethyl]-2-nitrophenol
CID 135581129
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331
3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile
CID 136734306
4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
CID 71327840
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
1-(4-fluorophenyl)-N-(4-nitrophenyl)methanimine
CID 4290678
N-(4-iodophenyl)-1-(4-nitrophenyl)methanimine
CID 554970
4-[(4-nitrophenyl)iminomethyl]aniline
CID 15515058
3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propanenitrile
CID 70223318

Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile?
The IUPAC name of 3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile (CID 102003294) is 3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile.
What is the SMILES notation for 3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile?
The canonical SMILES for 3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile is CCN(CCC#N)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile?
The InChIKey is WWZASQBFJAXQQJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-2-21(13-3-12-19)17-10-6-16(7-11-17)20-14-15-4-8-18(9-5-15)22(23)24/h4-11,14H,2-3,13H2,1H3/b20-14+.
What are the key properties of 3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile?
3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile has a molecular weight of 322.37 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile is sourced from PubChem (CID 102003294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).