N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline

C18H22INO2 — CID 126120875

IUPACN-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline
SMILESCCOc1cc(CNc2ccccc2CC)cc(I)c1OC
InChIInChI=1S/C18H22INO2/c1-4-14-8-6-7-9-16(14)20-12-13-10-15(19)18(21-3)17(11-13)22-5-2/h6-11,20H,4-5,12H2,1-3H3
InChIKeyIGZTVNBQEKLYQH-UHFFFAOYSA-N
MW411.28 g/mol
LogP4.87
Rot. Bonds7

About N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline

N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline (PubChem CID 126120875) has the molecular formula C18H22INO2 and a molecular weight of 411.28 g/mol. Its IUPAC name is N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline.

Molecular Properties

Compound NameN-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline
PubChem CID126120875
Molecular FormulaC18H22INO2
Molecular Weight411.28 g/mol
Exact Mass411.07
IUPAC NameN-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline
SMILESCCOc1cc(CNc2ccccc2CC)cc(I)c1OC
InChIInChI=1S/C18H22INO2/c1-4-14-8-6-7-9-16(14)20-12-13-10-15(19)18(21-3)17(11-13)22-5-2/h6-11,20H,4-5,12H2,1-3H3
InChIKeyIGZTVNBQEKLYQH-UHFFFAOYSA-N
XLogP4.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline 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-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2,3-dimethylaniline
CID 126124007
2-chloro-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methyl]aniline
CID 126184824
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2-ethylaniline
CID 126121520
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline
CID 126122735
N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
CID 126119618
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126125775
2-ethyl-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 126123547
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
CID 126117467
[2-ethoxy-4-[(2-ethylanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126124320
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-ethylaniline
CID 126121511
2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylamino]butan-1-ol
CID 11841955
N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
CID 3501164

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline?
The IUPAC name of N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline (CID 126120875) is N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline.
What is the SMILES notation for N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline?
The canonical SMILES for N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline is CCOc1cc(CNc2ccccc2CC)cc(I)c1OC.
What is the InChIKey of N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline?
The InChIKey is IGZTVNBQEKLYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO2/c1-4-14-8-6-7-9-16(14)20-12-13-10-15(19)18(21-3)17(11-13)22-5-2/h6-11,20H,4-5,12H2,1-3H3.
What are the key properties of N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline?
N-[(3-ethoxy-5-iodo-4-methoxyphenyl)methyl]-2-ethylaniline has a molecular weight of 411.28 g/mol, XLogP of 4.87, 7 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-methoxyphenyl)methyl]-2-ethylaniline is sourced from PubChem (CID 126120875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).