2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide

C27H28ClIN2O3 — CID 132633915

IUPAC2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C27H28ClIN2O3/c1-2-15-30-27(33)25(17-20-7-4-3-5-8-20)31(18-21-9-6-10-22(28)16-21)26(32)19-34-24-13-11-23(29)12-14-24/h3-14,16,25H,2,15,17-19H2,1H3,(H,30,33)
InChIKeyXACWHSXNOQMQPO-UHFFFAOYSA-N
MW590.89 g/mol
LogP5.49
Rot. Bonds11

About 2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132633915) has the molecular formula C27H28ClIN2O3 and a molecular weight of 590.89 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132633915
Molecular FormulaC27H28ClIN2O3
Molecular Weight590.89 g/mol
Exact Mass590.08
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C27H28ClIN2O3/c1-2-15-30-27(33)25(17-20-7-4-3-5-8-20)31(18-21-9-6-10-22(28)16-21)26(32)19-34-24-13-11-23(29)12-14-24/h3-14,16,25H,2,15,17-19H2,1H3,(H,30,33)
InChIKeyXACWHSXNOQMQPO-UHFFFAOYSA-N
XLogP5.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.89
LogP ≤ 55.49
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-[(3-chlorophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618369
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618367
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133148368
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622764
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100503294
2-[(3-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132616594
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132630548
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132619208
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100700446
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100705144
(2S)-N-butyl-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100597415
2-[[2-(4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255866

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132633915) is 2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is XACWHSXNOQMQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClIN2O3/c1-2-15-30-27(33)25(17-20-7-4-3-5-8-20)31(18-21-9-6-10-22(28)16-21)26(32)19-34-24-13-11-23(29)12-14-24/h3-14,16,25H,2,15,17-19H2,1H3,(H,30,33).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 590.89 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132633915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).