(2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide

C14H19N3O — CID 124874127

IUPAC(2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide
SMILESCCCC[C@H](C)C(=O)N(C)c1cc(C#N)ccn1
InChIInChI=1S/C14H19N3O/c1-4-5-6-11(2)14(18)17(3)13-9-12(10-15)7-8-16-13/h7-9,11H,4-6H2,1-3H3/t11-/m0/s1
InChIKeyVCKCZICHWAGNKY-NSHDSACASA-N
MW245.33 g/mol
LogP2.74
Rot. Bonds5

About (2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide

(2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide (PubChem CID 124874127) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide
PubChem CID124874127
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide
SMILESCCCC[C@H](C)C(=O)N(C)c1cc(C#N)ccn1
InChIInChI=1S/C14H19N3O/c1-4-5-6-11(2)14(18)17(3)13-9-12(10-15)7-8-16-13/h7-9,11H,4-6H2,1-3H3/t11-/m0/s1
InChIKeyVCKCZICHWAGNKY-NSHDSACASA-N
XLogP2.74
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide?
The IUPAC name of (2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide (CID 124874127) is (2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide.
What is the SMILES notation for (2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide?
The canonical SMILES for (2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide is CCCC[C@H](C)C(=O)N(C)c1cc(C#N)ccn1.
What is the InChIKey of (2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide?
The InChIKey is VCKCZICHWAGNKY-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-5-6-11(2)14(18)17(3)13-9-12(10-15)7-8-16-13/h7-9,11H,4-6H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide?
(2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide has a molecular weight of 245.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyano-2-pyridinyl)-N,2-dimethylhexanamide is sourced from PubChem (CID 124874127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).