2-acetamido-2-benzyl-4,4,4-triiodobutanamide

C13H15I3N2O2 — CID 140966049

IUPAC2-acetamido-2-benzyl-4,4,4-triiodobutanamide
SMILESCC(=O)NC(Cc1ccccc1)(CC(I)(I)I)C(N)=O
InChIInChI=1S/C13H15I3N2O2/c1-9(19)18-12(11(17)20,8-13(14,15)16)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,17,20)(H,18,19)
InChIKeySFCDHHYUDILDGU-UHFFFAOYSA-N
MW611.99 g/mol
LogP2.94
Rot. Bonds6

About 2-acetamido-2-benzyl-4,4,4-triiodobutanamide

2-acetamido-2-benzyl-4,4,4-triiodobutanamide (PubChem CID 140966049) has the molecular formula C13H15I3N2O2 and a molecular weight of 611.99 g/mol. Its IUPAC name is 2-acetamido-2-benzyl-4,4,4-triiodobutanamide.

Molecular Properties

Compound Name2-acetamido-2-benzyl-4,4,4-triiodobutanamide
PubChem CID140966049
Molecular FormulaC13H15I3N2O2
Molecular Weight611.99 g/mol
Exact Mass611.83
IUPAC Name2-acetamido-2-benzyl-4,4,4-triiodobutanamide
SMILESCC(=O)NC(Cc1ccccc1)(CC(I)(I)I)C(N)=O
InChIInChI=1S/C13H15I3N2O2/c1-9(19)18-12(11(17)20,8-13(14,15)16)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,17,20)(H,18,19)
InChIKeySFCDHHYUDILDGU-UHFFFAOYSA-N
XLogP2.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.99
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-2-(furan-2-yl)-3-phenylpropanamide
CID 67833407
2-benzyl-2-(cyclopropylamino)butanamide
CID 79007963
2,2-dichloro-3-phenylpropanamide
CID 21425793
N-[(2R)-2-methyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 54371011
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
2-benzyl-2-(4-bromoanilino)butanamide
CID 79008847
3-acetamido-4-phenyl-3-sulfanylbutanoic acid
CID 146409359
2-benzyl-2-(ethylamino)-3-phenylpropanoic acid
CID 43753784
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
2-anilino-2-methyl-3-phenylpropanamide
CID 55151227
methyl (2S)-2,3-diamino-2-benzyl-3-oxopropanoate
CID 134588871
benzyl (4-acetamido-2,4-dimethylpentan-2-yl)sulfanylformate
CID 166778215

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-benzyl-4,4,4-triiodobutanamide?
The IUPAC name of 2-acetamido-2-benzyl-4,4,4-triiodobutanamide (CID 140966049) is 2-acetamido-2-benzyl-4,4,4-triiodobutanamide.
What is the SMILES notation for 2-acetamido-2-benzyl-4,4,4-triiodobutanamide?
The canonical SMILES for 2-acetamido-2-benzyl-4,4,4-triiodobutanamide is CC(=O)NC(Cc1ccccc1)(CC(I)(I)I)C(N)=O.
What is the InChIKey of 2-acetamido-2-benzyl-4,4,4-triiodobutanamide?
The InChIKey is SFCDHHYUDILDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15I3N2O2/c1-9(19)18-12(11(17)20,8-13(14,15)16)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of 2-acetamido-2-benzyl-4,4,4-triiodobutanamide?
2-acetamido-2-benzyl-4,4,4-triiodobutanamide has a molecular weight of 611.99 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-benzyl-4,4,4-triiodobutanamide is sourced from PubChem (CID 140966049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).