1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C13H20N2O — CID 129310241

IUPAC1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESC=CC/C=N/C1=C(C)CCN(C(=O)CC)C1
InChIInChI=1S/C13H20N2O/c1-4-6-8-14-12-10-15(13(16)5-2)9-7-11(12)3/h4,8H,1,5-7,9-10H2,2-3H3/b14-8+
InChIKeyMBKFNFJIYPOIPH-RIYZIHGNSA-N
MW220.32 g/mol
LogP2.55
Rot. Bonds4

About 1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 129310241) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID129310241
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESC=CC/C=N/C1=C(C)CCN(C(=O)CC)C1
InChIInChI=1S/C13H20N2O/c1-4-6-8-14-12-10-15(13(16)5-2)9-7-11(12)3/h4,8H,1,5-7,9-10H2,2-3H3/b14-8+
InChIKeyMBKFNFJIYPOIPH-RIYZIHGNSA-N
XLogP2.55
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 129310241) is 1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is C=CC/C=N/C1=C(C)CCN(C(=O)CC)C1.
What is the InChIKey of 1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is MBKFNFJIYPOIPH-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H20N2O/c1-4-6-8-14-12-10-15(13(16)5-2)9-7-11(12)3/h4,8H,1,5-7,9-10H2,2-3H3/b14-8+.
What are the key properties of 1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 220.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(but-3-enylideneamino)-4-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 129310241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).