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

C15H22N2O — CID 79997839

IUPAC2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)CC#N)(C3)C2
InChIInChI=1S/C15H22N2O/c1-13-5-11-6-14(2,8-13)10-15(7-11,9-13)17-12(18)3-4-16/h11H,3,5-10H2,1-2H3,(H,17,18)
InChIKeyDEJACYJPCKSAHD-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.77
Rot. Bonds2

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

2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide (PubChem CID 79997839) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide.

Molecular Properties

Compound Name2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide
PubChem CID79997839
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)CC#N)(C3)C2
InChIInChI=1S/C15H22N2O/c1-13-5-11-6-14(2,8-13)10-15(7-11,9-13)17-12(18)3-4-16/h11H,3,5-10H2,1-2H3,(H,17,18)
InChIKeyDEJACYJPCKSAHD-UHFFFAOYSA-N
XLogP2.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.77
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)acetamide?
The IUPAC name of 2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide (CID 79997839) is 2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide.
What is the SMILES notation for 2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide?
The canonical SMILES for 2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide is CC12CC3CC(C)(C1)CC(NC(=O)CC#N)(C3)C2.
What is the InChIKey of 2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide?
The InChIKey is DEJACYJPCKSAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-13-5-11-6-14(2,8-13)10-15(7-11,9-13)17-12(18)3-4-16/h11H,3,5-10H2,1-2H3,(H,17,18).
What are the key properties of 2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide?
2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide has a molecular weight of 246.35 g/mol, XLogP of 2.77, 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)acetamide is sourced from PubChem (CID 79997839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).