N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline

C23H23ClN2O5 — CID 126119651

IUPACN-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1
InChIInChI=1S/C23H23ClN2O5/c1-3-30-20-10-6-18(7-11-20)25-14-17-12-21(24)23(22(13-17)29-2)31-15-16-4-8-19(9-5-16)26(27)28/h4-13,25H,3,14-15H2,1-2H3
InChIKeyAIBNLMBTQWSDME-UHFFFAOYSA-N
MW442.90 g/mol
LogP5.85
Rot. Bonds10

About N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline

N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline (PubChem CID 126119651) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
PubChem CID126119651
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC NameN-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1
InChIInChI=1S/C23H23ClN2O5/c1-3-30-20-10-6-18(7-11-20)25-14-17-12-21(24)23(22(13-17)29-2)31-15-16-4-8-19(9-5-16)26(27)28/h4-13,25H,3,14-15H2,1-2H3
InChIKeyAIBNLMBTQWSDME-UHFFFAOYSA-N
XLogP5.85
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline 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-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126115684
4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121890
N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126121029
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126122993
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717862
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126123595
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126122048
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717829
N-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 122193696
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline
CID 126116410
N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126116072
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126182001

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
The IUPAC name of N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline (CID 126119651) is N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline is CCOc1ccc(NCc2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
The InChIKey is AIBNLMBTQWSDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-3-30-20-10-6-18(7-11-20)25-14-17-12-21(24)23(22(13-17)29-2)31-15-16-4-8-19(9-5-16)26(27)28/h4-13,25H,3,14-15H2,1-2H3.
What are the key properties of N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline has a molecular weight of 442.90 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline is sourced from PubChem (CID 126119651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).