2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide

C17H27N3O — CID 43179496

IUPAC2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide
SMILESCC(NCC(=O)NCCC#N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27N3O/c1-12(20-11-16(21)19-4-2-3-18)17-8-13-5-14(9-17)7-15(6-13)10-17/h12-15,20H,2,4-11H2,1H3,(H,19,21)
InChIKeyXEUWNXAARGVFIG-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.21
Rot. Bonds6

About 2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide

2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide (PubChem CID 43179496) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide
PubChem CID43179496
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide
SMILESCC(NCC(=O)NCCC#N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27N3O/c1-12(20-11-16(21)19-4-2-3-18)17-8-13-5-14(9-17)7-15(6-13)10-17/h12-15,20H,2,4-11H2,1H3,(H,19,21)
InChIKeyXEUWNXAARGVFIG-UHFFFAOYSA-N
XLogP2.21
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide (CID 43179496) is 2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide is CC(NCC(=O)NCCC#N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide?
The InChIKey is XEUWNXAARGVFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-12(20-11-16(21)19-4-2-3-18)17-8-13-5-14(9-17)7-15(6-13)10-17/h12-15,20H,2,4-11H2,1H3,(H,19,21).
What are the key properties of 2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide?
2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide has a molecular weight of 289.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantyl)ethylamino]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 43179496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).