N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline

C27H26ClNO3 — CID 126116410

IUPACN-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)cc1
InChIInChI=1S/C27H26ClNO3/c1-3-31-23-13-11-22(12-14-23)29-17-19-15-25(28)27(26(16-19)30-2)32-18-21-9-6-8-20-7-4-5-10-24(20)21/h4-16,29H,3,17-18H2,1-2H3
InChIKeyQZSXBXRUDZJNPM-UHFFFAOYSA-N
MW447.96 g/mol
LogP7.09
Rot. Bonds9

About N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline

N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline (PubChem CID 126116410) has the molecular formula C27H26ClNO3 and a molecular weight of 447.96 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline
PubChem CID126116410
Molecular FormulaC27H26ClNO3
Molecular Weight447.96 g/mol
Exact Mass447.16
IUPAC NameN-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)cc1
InChIInChI=1S/C27H26ClNO3/c1-3-31-23-13-11-22(12-14-23)29-17-19-15-25(28)27(26(16-19)30-2)32-18-21-9-6-8-20-7-4-5-10-24(20)21/h4-16,29H,3,17-18H2,1-2H3
InChIKeyQZSXBXRUDZJNPM-UHFFFAOYSA-N
XLogP7.09
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)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

4-chloro-N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]aniline
CID 126183393
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-3,4-dimethylaniline
CID 126122097
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126121641
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126127578
3-chloro-N-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-2-methylaniline
CID 126117260
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126119651
N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline
CID 126122837
4-ethoxy-N-(naphthalen-1-ylmethyl)aniline
CID 964344
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenoxyaniline
CID 126121340
N-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline;hydrochloride
CID 163326279
4-methoxy-N-[[3-(naphthalen-1-ylmethoxy)phenyl]methyl]aniline
CID 126124121
3-chloro-N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5190923

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline?
The IUPAC name of N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline (CID 126116410) is N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline is CCOc1ccc(NCc2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)cc1.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline?
The InChIKey is QZSXBXRUDZJNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO3/c1-3-31-23-13-11-22(12-14-23)29-17-19-15-25(28)27(26(16-19)30-2)32-18-21-9-6-8-20-7-4-5-10-24(20)21/h4-16,29H,3,17-18H2,1-2H3.
What are the key properties of N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline?
N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline has a molecular weight of 447.96 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-ethoxyaniline is sourced from PubChem (CID 126116410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).