4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline

C22H21N3O3 — CID 110506375

IUPAC4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc(OCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H21N3O3/c26-25(27)21-12-10-20(11-13-21)24-23-17-19-8-14-22(15-9-19)28-16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15,17,24H,4,7,16H2/b23-17+
InChIKeyUEVLLWNZQJICRJ-HAVVHWLPSA-N
MW375.43 g/mol
LogP5.05
Rot. Bonds9

About 4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline

4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline (PubChem CID 110506375) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline.

Molecular Properties

Compound Name4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline
PubChem CID110506375
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc(OCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H21N3O3/c26-25(27)21-12-10-20(11-13-21)24-23-17-19-8-14-22(15-9-19)28-16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15,17,24H,4,7,16H2/b23-17+
InChIKeyUEVLLWNZQJICRJ-HAVVHWLPSA-N
XLogP5.05
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline 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-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439
N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline
CID 177407664
N-[(E)-(4-butoxyphenyl)methylideneamino]aniline
CID 110337210
N-[(4-nitrophenyl)methylideneamino]-4-(trifluoromethoxy)aniline
CID 67519187
N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
CID 4505951
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
2-[(2Z)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 137060111
N-[(E)-(4-propoxyphenyl)methylideneamino]aniline
CID 110337849
4-nitro-N-[(Z)-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]aniline
CID 7329141
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline?
The IUPAC name of 4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline (CID 110506375) is 4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline.
What is the SMILES notation for 4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline?
The canonical SMILES for 4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline is O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCCCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline?
The InChIKey is UEVLLWNZQJICRJ-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-25(27)21-12-10-20(11-13-21)24-23-17-19-8-14-22(15-9-19)28-16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-15,17,24H,4,7,16H2/b23-17+.
What are the key properties of 4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline?
4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline has a molecular weight of 375.43 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]aniline is sourced from PubChem (CID 110506375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).