lithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide

C15H25LiN2O — CID 134859575

IUPAClithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide
SMILESCCCCC1[CH-]C=NC=C1CNC(=O)C(C)(C)C.[Li+]
InChIInChI=1S/C15H25N2O.Li/c1-5-6-7-12-8-9-16-10-13(12)11-17-14(18)15(2,3)4;/h8-10,12H,5-7,11H2,1-4H3,(H,17,18);/q-1;+1
InChIKeyZVOWCTRBQKGFBJ-UHFFFAOYSA-N
MW256.32 g/mol
LogP0.13
Rot. Bonds5

About lithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide

lithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide (PubChem CID 134859575) has the molecular formula C15H25LiN2O and a molecular weight of 256.32 g/mol. Its IUPAC name is lithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Namelithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide
PubChem CID134859575
Molecular FormulaC15H25LiN2O
Molecular Weight256.32 g/mol
Exact Mass256.21
IUPAC Namelithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide
SMILESCCCCC1[CH-]C=NC=C1CNC(=O)C(C)(C)C.[Li+]
InChIInChI=1S/C15H25N2O.Li/c1-5-6-7-12-8-9-16-10-13(12)11-17-14(18)15(2,3)4;/h8-10,12H,5-7,11H2,1-4H3,(H,17,18);/q-1;+1
InChIKeyZVOWCTRBQKGFBJ-UHFFFAOYSA-N
XLogP0.13
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of lithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide (CID 134859575) is lithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for lithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for lithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide is CCCCC1[CH-]C=NC=C1CNC(=O)C(C)(C)C.[Li+].
What is the InChIKey of lithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide?
The InChIKey is ZVOWCTRBQKGFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N2O.Li/c1-5-6-7-12-8-9-16-10-13(12)11-17-14(18)15(2,3)4;/h8-10,12H,5-7,11H2,1-4H3,(H,17,18);/q-1;+1.
What are the key properties of lithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide?
lithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide has a molecular weight of 256.32 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-[(4-butyl-3,4-dihydropyridin-3-id-5-yl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 134859575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).