2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide

C26H26ClIN2O3 — CID 132631439

IUPAC2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C26H26ClIN2O3/c1-2-29-26(32)24(16-19-8-4-3-5-9-19)30(17-20-10-6-7-11-23(20)27)25(31)18-33-22-14-12-21(28)13-15-22/h3-15,24H,2,16-18H2,1H3,(H,29,32)
InChIKeyDWMRLCTUYIDSHR-UHFFFAOYSA-N
MW576.86 g/mol
LogP5.10
Rot. Bonds10

About 2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132631439) has the molecular formula C26H26ClIN2O3 and a molecular weight of 576.86 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132631439
Molecular FormulaC26H26ClIN2O3
Molecular Weight576.86 g/mol
Exact Mass576.07
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C26H26ClIN2O3/c1-2-29-26(32)24(16-19-8-4-3-5-9-19)30(17-20-10-6-7-11-23(20)27)25(31)18-33-22-14-12-21(28)13-15-22/h3-15,24H,2,16-18H2,1H3,(H,29,32)
InChIKeyDWMRLCTUYIDSHR-UHFFFAOYSA-N
XLogP5.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 55.10
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

2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethylpropanamide
CID 132680023
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594248
2-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132622059
2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621364
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100705144
2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132625967
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258633
2-[(2-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618357
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]butanamide
CID 132736841
2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132616572
2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633915
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132629347

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132631439) is 2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(I)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is DWMRLCTUYIDSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClIN2O3/c1-2-29-26(32)24(16-19-8-4-3-5-9-19)30(17-20-10-6-7-11-23(20)27)25(31)18-33-22-14-12-21(28)13-15-22/h3-15,24H,2,16-18H2,1H3,(H,29,32).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 576.86 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132631439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).