2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide

C23H29IN2O3 — CID 132727932

IUPAC2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C23H29IN2O3/c1-4-21(23(28)25-14-17(2)3)26(15-18-8-6-5-7-9-18)22(27)16-29-20-12-10-19(24)11-13-20/h5-13,17,21H,4,14-16H2,1-3H3,(H,25,28)
InChIKeyNQCQQHVBONICBQ-UHFFFAOYSA-N
MW508.40 g/mol
LogP4.25
Rot. Bonds10

About 2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide

2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132727932) has the molecular formula C23H29IN2O3 and a molecular weight of 508.40 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132727932
Molecular FormulaC23H29IN2O3
Molecular Weight508.40 g/mol
Exact Mass508.12
IUPAC Name2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C23H29IN2O3/c1-4-21(23(28)25-14-17(2)3)26(15-18-8-6-5-7-9-18)22(27)16-29-20-12-10-19(24)11-13-20/h5-13,17,21H,4,14-16H2,1-3H3,(H,25,28)
InChIKeyNQCQQHVBONICBQ-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
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-iodophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132731767
(2S)-2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651595
2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132706947
2-[benzyl-(2-phenoxyacetyl)amino]-N-ethylbutanamide
CID 132653456
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 100536498
(2S)-2-[[2-(4-iodophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100562811
2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132663765
2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-ethylbutanamide
CID 132657878
2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 132660834
2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212225
(2R)-2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740420
(2S)-2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100741772

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132727932) is 2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is NQCQQHVBONICBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29IN2O3/c1-4-21(23(28)25-14-17(2)3)26(15-18-8-6-5-7-9-18)22(27)16-29-20-12-10-19(24)11-13-20/h5-13,17,21H,4,14-16H2,1-3H3,(H,25,28).
What are the key properties of 2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide?
2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 508.40 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-iodophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132727932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).