1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one

C12H18N2O3 — CID 102927478

IUPAC1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one
SMILESCOCCOCCC(=O)Cc1cnccc1N
InChIInChI=1S/C12H18N2O3/c1-16-6-7-17-5-3-11(15)8-10-9-14-4-2-12(10)13/h2,4,9H,3,5-8H2,1H3,(H2,13,14)
InChIKeyGZKIFGKRRGSYTJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.83
Rot. Bonds8

About 1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one

1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one (PubChem CID 102927478) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one.

Molecular Properties

Compound Name1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one
PubChem CID102927478
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one
SMILESCOCCOCCC(=O)Cc1cnccc1N
InChIInChI=1S/C12H18N2O3/c1-16-6-7-17-5-3-11(15)8-10-9-14-4-2-12(10)13/h2,4,9H,3,5-8H2,1H3,(H2,13,14)
InChIKeyGZKIFGKRRGSYTJ-UHFFFAOYSA-N
XLogP0.83
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-methoxypropoxy)propyl]pyridin-4-amine
CID 103184229
1-(4-amino-3-pyridinyl)-3-methoxybutan-2-one
CID 79617121
4-[2-(2-methoxyethoxy)ethoxy]pyridin-3-amine
CID 104559949
3-(5-methoxypentyl)pyridin-4-amine
CID 104649837
1-(4-amino-3-pyridinyl)-4-methoxybutan-1-one
CID 65094552
3-(2-methoxyethoxymethyl)pyridine-4-carboxamide
CID 142949470
4-(4-amino-3-pyridinyl)butan-2-one
CID 64522504
4-amino-1-(4-amino-3-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608441
1-(4-amino-3-pyridinyl)-3-methylbut-3-en-2-one
CID 103446391
1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one
CID 116746767
4-amino-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 81235993
4-(2-methoxyethoxy)-1-(1-methylimidazol-2-yl)butan-2-one
CID 102927313

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one?
The IUPAC name of 1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one (CID 102927478) is 1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one.
What is the SMILES notation for 1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one?
The canonical SMILES for 1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one is COCCOCCC(=O)Cc1cnccc1N.
What is the InChIKey of 1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one?
The InChIKey is GZKIFGKRRGSYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-16-6-7-17-5-3-11(15)8-10-9-14-4-2-12(10)13/h2,4,9H,3,5-8H2,1H3,(H2,13,14).
What are the key properties of 1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one?
1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one has a molecular weight of 238.29 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one is sourced from PubChem (CID 102927478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).