2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide

C19H29NO — CID 106228055

IUPAC2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide
SMILESC#CC(CC)NC(=O)CC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C19H29NO/c1-5-15(6-2)20-16(21)10-19-9-14-7-17(3,12-19)11-18(4,8-14)13-19/h1,14-15H,6-13H2,2-4H3,(H,20,21)
InChIKeyUXMKBTPMCPRDLZ-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.90
Rot. Bonds4

About 2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide

2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide (PubChem CID 106228055) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide
PubChem CID106228055
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide
SMILESC#CC(CC)NC(=O)CC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C19H29NO/c1-5-15(6-2)20-16(21)10-19-9-14-7-17(3,12-19)11-18(4,8-14)13-19/h1,14-15H,6-13H2,2-4H3,(H,20,21)
InChIKeyUXMKBTPMCPRDLZ-UHFFFAOYSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide (CID 106228055) is 2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide is C#CC(CC)NC(=O)CC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide?
The InChIKey is UXMKBTPMCPRDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-5-15(6-2)20-16(21)10-19-9-14-7-17(3,12-19)11-18(4,8-14)13-19/h1,14-15H,6-13H2,2-4H3,(H,20,21).
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide?
2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide has a molecular weight of 287.45 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-adamantyl)-N-pent-1-yn-3-ylacetamide is sourced from PubChem (CID 106228055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).