(2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

C23H29IN2O3 — CID 100562811

IUPAC(2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C23H29IN2O3/c1-4-14-25-23(28)21(5-2)26(15-18-8-6-17(3)7-9-18)22(27)16-29-20-12-10-19(24)11-13-20/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyIMKKGQBBXMMWOF-NRFANRHFSA-N
MW508.40 g/mol
LogP4.31
Rot. Bonds10

About (2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100562811) has the molecular formula C23H29IN2O3 and a molecular weight of 508.40 g/mol. Its IUPAC name is (2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100562811
Molecular FormulaC23H29IN2O3
Molecular Weight508.40 g/mol
Exact Mass508.12
IUPAC Name(2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C23H29IN2O3/c1-4-14-25-23(28)21(5-2)26(15-18-8-6-17(3)7-9-18)22(27)16-29-20-12-10-19(24)11-13-20/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyIMKKGQBBXMMWOF-NRFANRHFSA-N
XLogP4.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 54.31
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-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132664124
2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132706947
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561949
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561987
(2R)-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549597
(2S)-2-[[2-(4-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549604
(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561486
N-tert-butyl-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132707171
2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132727932
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 100536498
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132669206
(2R)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100528759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100562811) is (2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of (2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is IMKKGQBBXMMWOF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29IN2O3/c1-4-14-25-23(28)21(5-2)26(15-18-8-6-17(3)7-9-18)22(27)16-29-20-12-10-19(24)11-13-20/h6-13,21H,4-5,14-16H2,1-3H3,(H,25,28)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 508.40 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100562811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).