(2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide

C22H27IN2O4 — CID 100528759

IUPAC(2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C22H27IN2O4/c1-4-13-24-22(27)16(2)25(14-17-5-9-19(28-3)10-6-17)21(26)15-29-20-11-7-18(23)8-12-20/h5-12,16H,4,13-15H2,1-3H3,(H,24,27)/t16-/m1/s1
InChIKeyMGMKTMPSJVTEFC-MRXNPFEDSA-N
MW510.37 g/mol
LogP3.62
Rot. Bonds10

About (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide

(2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100528759) has the molecular formula C22H27IN2O4 and a molecular weight of 510.37 g/mol. Its IUPAC name is (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
PubChem CID100528759
Molecular FormulaC22H27IN2O4
Molecular Weight510.37 g/mol
Exact Mass510.10
IUPAC Name(2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C22H27IN2O4/c1-4-13-24-22(27)16(2)25(14-17-5-9-19(28-3)10-6-17)21(26)15-29-20-11-7-18(23)8-12-20/h5-12,16H,4,13-15H2,1-3H3,(H,24,27)/t16-/m1/s1
InChIKeyMGMKTMPSJVTEFC-MRXNPFEDSA-N
XLogP3.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132732321
(2R)-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propylpropanamide
CID 100529286
(2S)-2-[(4-methoxyphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylpropanamide
CID 100528063
(2S)-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100527463
N-butyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132710468
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 132708331
(2R)-2-[[2-(2-methoxyphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100523170
(2R)-2-[(4-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-propylpropanamide
CID 100529268
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-propylpropanamide
CID 100510022
N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100529470
(2R)-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100535565
(2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100562811

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 100528759) is (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is MGMKTMPSJVTEFC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27IN2O4/c1-4-13-24-22(27)16(2)25(14-17-5-9-19(28-3)10-6-17)21(26)15-29-20-11-7-18(23)8-12-20/h5-12,16H,4,13-15H2,1-3H3,(H,24,27)/t16-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
(2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 510.37 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100528759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).