2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide

C20H21IN2O3 — CID 166377747

IUPAC2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide
SMILESCC(c1ccccc1)C(NC(=O)CCC(=O)c1ccc(I)cc1)C(N)=O
InChIInChI=1S/C20H21IN2O3/c1-13(14-5-3-2-4-6-14)19(20(22)26)23-18(25)12-11-17(24)15-7-9-16(21)10-8-15/h2-10,13,19H,11-12H2,1H3,(H2,22,26)(H,23,25)
InChIKeyUAXCYWPIFDARLK-UHFFFAOYSA-N
MW464.30 g/mol
LogP3.03
Rot. Bonds8

About 2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide

2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide (PubChem CID 166377747) has the molecular formula C20H21IN2O3 and a molecular weight of 464.30 g/mol. Its IUPAC name is 2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide.

Molecular Properties

Compound Name2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide
PubChem CID166377747
Molecular FormulaC20H21IN2O3
Molecular Weight464.30 g/mol
Exact Mass464.06
IUPAC Name2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide
SMILESCC(c1ccccc1)C(NC(=O)CCC(=O)c1ccc(I)cc1)C(N)=O
InChIInChI=1S/C20H21IN2O3/c1-13(14-5-3-2-4-6-14)19(20(22)26)23-18(25)12-11-17(24)15-7-9-16(21)10-8-15/h2-10,13,19H,11-12H2,1H3,(H2,22,26)(H,23,25)
InChIKeyUAXCYWPIFDARLK-UHFFFAOYSA-N
XLogP3.03
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
2-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-3-methylpentanamide
CID 78773233
methyl (2R)-2-[(4-oxo-4-phenylbutanoyl)amino]-2-phenylacetate
CID 95288517
(2S,3S)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 92925778
N-benzhydryl-4-(4-chlorophenyl)-4-oxobutanamide
CID 39676655
(2R)-3-methyl-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 92922693
4-naphthalen-2-yl-4-oxo-N-[(1R)-1-phenylethyl]butanamide
CID 8866306
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 97014635
methyl (3R)-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-phenylpropanoate
CID 9333199
N-(1-amino-3-methyl-1-oxopentan-2-yl)-4-iodobenzamide
CID 78773250
4-(4-iodophenyl)-N-[2-(methylamino)propyl]-4-oxobutanamide;hydrochloride
CID 120828900
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid
CID 108808855

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide?
The IUPAC name of 2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide (CID 166377747) is 2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide.
What is the SMILES notation for 2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide?
The canonical SMILES for 2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide is CC(c1ccccc1)C(NC(=O)CCC(=O)c1ccc(I)cc1)C(N)=O.
What is the InChIKey of 2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide?
The InChIKey is UAXCYWPIFDARLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN2O3/c1-13(14-5-3-2-4-6-14)19(20(22)26)23-18(25)12-11-17(24)15-7-9-16(21)10-8-15/h2-10,13,19H,11-12H2,1H3,(H2,22,26)(H,23,25).
What are the key properties of 2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide?
2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide has a molecular weight of 464.30 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-iodophenyl)-4-oxobutanoyl]amino]-3-phenylbutanamide is sourced from PubChem (CID 166377747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).