N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide

C21H26INO2 — CID 126588765

IUPACN-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide
SMILESCCC(=O)N(CC)c1cccc(I)c1COc1ccc(CC)cc1C
InChIInChI=1S/C21H26INO2/c1-5-16-11-12-20(15(4)13-16)25-14-17-18(22)9-8-10-19(17)23(7-3)21(24)6-2/h8-13H,5-7,14H2,1-4H3
InChIKeyKMLZUTLEGTWGEH-UHFFFAOYSA-N
MW451.35 g/mol
LogP5.50
Rot. Bonds7

About N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide

N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide (PubChem CID 126588765) has the molecular formula C21H26INO2 and a molecular weight of 451.35 g/mol. Its IUPAC name is N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide
PubChem CID126588765
Molecular FormulaC21H26INO2
Molecular Weight451.35 g/mol
Exact Mass451.10
IUPAC NameN-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide
SMILESCCC(=O)N(CC)c1cccc(I)c1COc1ccc(CC)cc1C
InChIInChI=1S/C21H26INO2/c1-5-16-11-12-20(15(4)13-16)25-14-17-18(22)9-8-10-19(17)23(7-3)21(24)6-2/h8-13H,5-7,14H2,1-4H3
InChIKeyKMLZUTLEGTWGEH-UHFFFAOYSA-N
XLogP5.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide 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-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589342
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate
CID 122626580
1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea
CID 126588953
fluoromethyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]carbamate
CID 126589277
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamothioate
CID 126588503
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-methylcarbamothioate
CID 126587870
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea
CID 126588813
[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122649818
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122626819
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122650013

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide?
The IUPAC name of N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide (CID 126588765) is N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide.
What is the SMILES notation for N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide?
The canonical SMILES for N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide is CCC(=O)N(CC)c1cccc(I)c1COc1ccc(CC)cc1C.
What is the InChIKey of N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide?
The InChIKey is KMLZUTLEGTWGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26INO2/c1-5-16-11-12-20(15(4)13-16)25-14-17-18(22)9-8-10-19(17)23(7-3)21(24)6-2/h8-13H,5-7,14H2,1-4H3.
What are the key properties of N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide?
N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide has a molecular weight of 451.35 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide is sourced from PubChem (CID 126588765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).