2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide

C28H35N3O2 — CID 4847183

IUPAC2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1cc(C)cc(NC(=O)C(NNC(=O)CC23CC4CC(CC(C4)C2)C3)c2ccccc2)c1
InChIInChI=1S/C28H35N3O2/c1-18-8-19(2)10-24(9-18)29-27(33)26(23-6-4-3-5-7-23)31-30-25(32)17-28-14-20-11-21(15-28)13-22(12-20)16-28/h3-10,20-22,26,31H,11-17H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyIRCVWQWAUQTDFD-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.21
Rot. Bonds7

About 2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide

2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 4847183) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide
PubChem CID4847183
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide
SMILESCc1cc(C)cc(NC(=O)C(NNC(=O)CC23CC4CC(CC(C4)C2)C3)c2ccccc2)c1
InChIInChI=1S/C28H35N3O2/c1-18-8-19(2)10-24(9-18)29-27(33)26(23-6-4-3-5-7-23)31-30-25(32)17-28-14-20-11-21(15-28)13-22(12-20)16-28/h3-10,20-22,26,31H,11-17H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyIRCVWQWAUQTDFD-UHFFFAOYSA-N
XLogP5.21
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide?
The IUPAC name of 2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide (CID 4847183) is 2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide is Cc1cc(C)cc(NC(=O)C(NNC(=O)CC23CC4CC(CC(C4)C2)C3)c2ccccc2)c1.
What is the InChIKey of 2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide?
The InChIKey is IRCVWQWAUQTDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-18-8-19(2)10-24(9-18)29-27(33)26(23-6-4-3-5-7-23)31-30-25(32)17-28-14-20-11-21(15-28)13-22(12-20)16-28/h3-10,20-22,26,31H,11-17H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide?
2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 445.61 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 4847183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).