2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide

C14H24N3O+ — CID 8864031

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
SMILESCCC[C@H](C)NC(=O)C[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-5-6-12(2)15-14(18)11-17-9-7-13(8-10-17)16(3)4/h7-10,12H,5-6,11H2,1-4H3/p+1/t12-/m0/s1
InChIKeyVZXTWHOOUSIBJK-LBPRGKRZSA-O
MW250.37 g/mol
LogP1.34
Rot. Bonds6

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide (PubChem CID 8864031) has the molecular formula C14H24N3O+ and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
PubChem CID8864031
Molecular FormulaC14H24N3O+
Molecular Weight250.37 g/mol
Exact Mass250.19
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
SMILESCCC[C@H](C)NC(=O)C[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C14H23N3O/c1-5-6-12(2)15-14(18)11-17-9-7-13(8-10-17)16(3)4/h7-10,12H,5-6,11H2,1-4H3/p+1/t12-/m0/s1
InChIKeyVZXTWHOOUSIBJK-LBPRGKRZSA-O
XLogP1.34
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 8864731
2-[4-(dimethylamino)anilino]-N-pentan-2-ylpropanamide
CID 43617104
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 3165617
2-[(2-aminophenyl)methyl-methylamino]-N-pentan-2-ylacetamide
CID 61490250
N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide
CID 8828731
3-[4-(dimethylamino)phenyl]-N-[(2R)-1-hydroxypropan-2-yl]propanamide
CID 79027322
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N,N-diphenylacetamide
CID 3165547
N-[(2S)-butan-2-yl]-2-(3-hydroxypyridin-1-ium-1-yl)acetamide
CID 8773444
4-[ethylsulfonyl(methyl)amino]-N-[(2R)-pentan-2-yl]benzamide
CID 27211679
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 15935242
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(2R)-pentan-2-yl]acetamide
CID 27254891

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide (CID 8864031) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide is CCC[C@H](C)NC(=O)C[n+]1ccc(N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide?
The InChIKey is VZXTWHOOUSIBJK-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H23N3O/c1-5-6-12(2)15-14(18)11-17-9-7-13(8-10-17)16(3)4/h7-10,12H,5-6,11H2,1-4H3/p+1/t12-/m0/s1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide has a molecular weight of 250.37 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide is sourced from PubChem (CID 8864031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).