4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline

C24H26INO3 — CID 126116262

IUPAC4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCCOc1ccc(NCc2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)cc1
InChIInChI=1S/C24H26INO3/c1-4-28-21-11-9-20(10-12-21)26-15-19-13-22(25)24(23(14-19)27-3)29-16-18-7-5-17(2)6-8-18/h5-14,26H,4,15-16H2,1-3H3
InChIKeyOFIIULJDOULLJZ-UHFFFAOYSA-N
MW503.38 g/mol
LogP6.20
Rot. Bonds9

About 4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline

4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126116262) has the molecular formula C24H26INO3 and a molecular weight of 503.38 g/mol. Its IUPAC name is 4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
PubChem CID126116262
Molecular FormulaC24H26INO3
Molecular Weight503.38 g/mol
Exact Mass503.10
IUPAC Name4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCCOc1ccc(NCc2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)cc1
InChIInChI=1S/C24H26INO3/c1-4-28-21-11-9-20(10-12-21)26-15-19-13-22(25)24(23(14-19)27-3)29-16-18-7-5-17(2)6-8-18/h5-14,26H,4,15-16H2,1-3H3
InChIKeyOFIIULJDOULLJZ-UHFFFAOYSA-N
XLogP6.20
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.38
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126124383
4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126128745
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038
N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
CID 126119618
4-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126183519
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethoxyaniline
CID 126119393
N-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methylaniline
CID 126116456
N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
CID 126128627
2-chloro-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126184423
N-[[4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-4-methoxyaniline
CID 126119117
N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methyl]-4-methylaniline
CID 126125683
N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline
CID 126128629

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline (CID 126116262) is 4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline is CCOc1ccc(NCc2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)cc1.
What is the InChIKey of 4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is OFIIULJDOULLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26INO3/c1-4-28-21-11-9-20(10-12-21)26-15-19-13-22(25)24(23(14-19)27-3)29-16-18-7-5-17(2)6-8-18/h5-14,26H,4,15-16H2,1-3H3.
What are the key properties of 4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline?
4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 503.38 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126116262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).