2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide

C17H26N2O — CID 79998257

IUPAC2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)C(C)(C)C#N)(C3)C2
InChIInChI=1S/C17H26N2O/c1-14(2,11-18)13(20)19-17-7-12-5-15(3,9-17)8-16(4,6-12)10-17/h12H,5-10H2,1-4H3,(H,19,20)
InChIKeyUUQQBPSTTVHRES-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.40
Rot. Bonds2

About 2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide

2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide (PubChem CID 79998257) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide
PubChem CID79998257
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)C(C)(C)C#N)(C3)C2
InChIInChI=1S/C17H26N2O/c1-14(2,11-18)13(20)19-17-7-12-5-15(3,9-17)8-16(4,6-12)10-17/h12H,5-10H2,1-4H3,(H,19,20)
InChIKeyUUQQBPSTTVHRES-UHFFFAOYSA-N
XLogP3.40
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide?
The IUPAC name of 2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide (CID 79998257) is 2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide.
What is the SMILES notation for 2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide?
The canonical SMILES for 2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide is CC12CC3CC(C)(C1)CC(NC(=O)C(C)(C)C#N)(C3)C2.
What is the InChIKey of 2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide?
The InChIKey is UUQQBPSTTVHRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14(2,11-18)13(20)19-17-7-12-5-15(3,9-17)8-16(4,6-12)10-17/h12H,5-10H2,1-4H3,(H,19,20).
What are the key properties of 2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide?
2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide has a molecular weight of 274.41 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide is sourced from PubChem (CID 79998257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).