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

C25H28INO2 — CID 126124383

IUPACN-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline
SMILESCCOc1cc(CNc2ccc(CC)cc2)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H28INO2/c1-4-19-10-12-22(13-11-19)27-16-21-14-23(26)25(24(15-21)28-5-2)29-17-20-8-6-18(3)7-9-20/h6-15,27H,4-5,16-17H2,1-3H3
InChIKeyMWEWFNPHJLIJCM-UHFFFAOYSA-N
MW501.41 g/mol
LogP6.75
Rot. Bonds9

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

N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline (PubChem CID 126124383) has the molecular formula C25H28INO2 and a molecular weight of 501.41 g/mol. Its IUPAC name is N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline.

Molecular Properties

Compound NameN-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline
PubChem CID126124383
Molecular FormulaC25H28INO2
Molecular Weight501.41 g/mol
Exact Mass501.12
IUPAC NameN-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline
SMILESCCOc1cc(CNc2ccc(CC)cc2)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H28INO2/c1-4-19-10-12-22(13-11-19)27-16-21-14-23(26)25(24(15-21)28-5-2)29-17-20-8-6-18(3)7-9-20/h6-15,27H,4-5,16-17H2,1-3H3
InChIKeyMWEWFNPHJLIJCM-UHFFFAOYSA-N
XLogP6.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038
4-ethoxy-N-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126116262
4-ethoxy-N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methyl]aniline
CID 126128745
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126122095
N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
CID 126128627
N-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methyl]-4-methylaniline
CID 126120752
N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
CID 126119618
N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126119182
N-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methyl]-4-methoxyaniline
CID 126128629
N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline
CID 126207922
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-4-ethylaniline
CID 126127441
ethyl 3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]benzoate
CID 91682320

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline?
The IUPAC name of N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline (CID 126124383) is N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline.
What is the SMILES notation for N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline?
The canonical SMILES for N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline is CCOc1cc(CNc2ccc(CC)cc2)cc(I)c1OCc1ccc(C)cc1.
What is the InChIKey of N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline?
The InChIKey is MWEWFNPHJLIJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28INO2/c1-4-19-10-12-22(13-11-19)27-16-21-14-23(26)25(24(15-21)28-5-2)29-17-20-8-6-18(3)7-9-20/h6-15,27H,4-5,16-17H2,1-3H3.
What are the key properties of N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline?
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline has a molecular weight of 501.41 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethylaniline is sourced from PubChem (CID 126124383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).