(3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one

C14H18N2O — CID 110540554

IUPAC(3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2ccncc2)C1
InChIInChI=1S/C14H18N2O/c1-2-8-16-9-5-14(17)13(11-16)10-12-3-6-15-7-4-12/h3-4,6-7,10H,2,5,8-9,11H2,1H3/b13-10+
InChIKeyASSSSWLGQWKDEU-JLHYYAGUSA-N
MW230.31 g/mol
LogP2.15
Rot. Bonds3

About (3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one

(3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one (PubChem CID 110540554) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one
PubChem CID110540554
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one
SMILESCCCN1CCC(=O)/C(=C/c2ccncc2)C1
InChIInChI=1S/C14H18N2O/c1-2-8-16-9-5-14(17)13(11-16)10-12-3-6-15-7-4-12/h3-4,6-7,10H,2,5,8-9,11H2,1H3/b13-10+
InChIKeyASSSSWLGQWKDEU-JLHYYAGUSA-N
XLogP2.15
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one (CID 110540554) is (3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one is CCCN1CCC(=O)/C(=C/c2ccncc2)C1.
What is the InChIKey of (3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one?
The InChIKey is ASSSSWLGQWKDEU-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-8-16-9-5-14(17)13(11-16)10-12-3-6-15-7-4-12/h3-4,6-7,10H,2,5,8-9,11H2,1H3/b13-10+.
What are the key properties of (3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one?
(3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one has a molecular weight of 230.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-propyl-3-(pyridin-4-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 110540554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).