2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide

C20H26INO — CID 2958689

IUPAC2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide
SMILESCc1cc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)cc1I
InChIInChI=1S/C20H26INO/c1-12-4-18(13(2)3-17(12)21)22-19(23)11-20-8-14-5-15(9-20)7-16(6-14)10-20/h3-4,14-16H,5-11H2,1-2H3,(H,22,23)
InChIKeyKQKSJKJCJLJNNT-UHFFFAOYSA-N
MW423.34 g/mol
LogP5.45
Rot. Bonds3

About 2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide

2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide (PubChem CID 2958689) has the molecular formula C20H26INO and a molecular weight of 423.34 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide
PubChem CID2958689
Molecular FormulaC20H26INO
Molecular Weight423.34 g/mol
Exact Mass423.11
IUPAC Name2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide
SMILESCc1cc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)cc1I
InChIInChI=1S/C20H26INO/c1-12-4-18(13(2)3-17(12)21)22-19(23)11-20-8-14-5-15(9-20)7-16(6-14)10-20/h3-4,14-16H,5-11H2,1-2H3,(H,22,23)
InChIKeyKQKSJKJCJLJNNT-UHFFFAOYSA-N
XLogP5.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 3340169
N-(4-iodo-2,5-dimethylphenyl)propanamide
CID 839810
2-(1-adamantyl)-N-[2-methyl-5-[3-(methylamino)propoxy]phenyl]acetamide;hydrochloride
CID 131722598
2-(1-adamantyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2874506
N-(2,5-dimethylphenyl)-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetamide
CID 9034291
2-(1-adamantyl)-N-(3,5-dichlorophenyl)acetamide
CID 3436472
2-(1-adamantyl)-N-(2-chlorophenyl)acetamide
CID 4563797
2-(1-adamantyl)-N-(2-propan-2-ylphenyl)acetamide
CID 3951233
N-[3-[[2-(1-adamantyl)acetyl]amino]-4-chlorophenyl]propanamide
CID 3357853
2-(1-adamantyl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2959876
1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea
CID 8017325
2-(1-adamantyl)-N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]acetamide
CID 3916771

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide (CID 2958689) is 2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide is Cc1cc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)cc1I.
What is the InChIKey of 2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide?
The InChIKey is KQKSJKJCJLJNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26INO/c1-12-4-18(13(2)3-17(12)21)22-19(23)11-20-8-14-5-15(9-20)7-16(6-14)10-20/h3-4,14-16H,5-11H2,1-2H3,(H,22,23).
What are the key properties of 2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide?
2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide has a molecular weight of 423.34 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(4-iodo-2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 2958689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).