3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline

C20H24ClN3O4 — CID 110840308

IUPAC3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline
SMILESCCCCCCOc1c(OC)cc(C=NNc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24ClN3O4/c1-3-4-5-6-10-28-20-18(24(25)26)11-15(12-19(20)27-2)14-22-23-17-9-7-8-16(21)13-17/h7-9,11-14,23H,3-6,10H2,1-2H3
InChIKeyCWTSERGCRHIOCX-UHFFFAOYSA-N
MW405.88 g/mol
LogP5.66
Rot. Bonds11

About 3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline

3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline (PubChem CID 110840308) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is 3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline.

Molecular Properties

Compound Name3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline
PubChem CID110840308
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline
SMILESCCCCCCOc1c(OC)cc(C=NNc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24ClN3O4/c1-3-4-5-6-10-28-20-18(24(25)26)11-15(12-19(20)27-2)14-22-23-17-9-7-8-16(21)13-17/h7-9,11-14,23H,3-6,10H2,1-2H3
InChIKeyCWTSERGCRHIOCX-UHFFFAOYSA-N
XLogP5.66
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)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

1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea
CID 110531249
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
3-chloro-N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110840312
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridin-2-amine
CID 110505616
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
2-(4-chlorophenyl)-N-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 110515753
4-[(Z)-[(3-chlorophenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135593942
4-[[(3-chlorophenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 4965646
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506861

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline?
The IUPAC name of 3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline (CID 110840308) is 3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline.
What is the SMILES notation for 3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline?
The canonical SMILES for 3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline is CCCCCCOc1c(OC)cc(C=NNc2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline?
The InChIKey is CWTSERGCRHIOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c1-3-4-5-6-10-28-20-18(24(25)26)11-15(12-19(20)27-2)14-22-23-17-9-7-8-16(21)13-17/h7-9,11-14,23H,3-6,10H2,1-2H3.
What are the key properties of 3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline?
3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline has a molecular weight of 405.88 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline is sourced from PubChem (CID 110840308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).