2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one

C15H21NO — CID 154562669

IUPAC2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1(N2CCCCC2)C=CC=CC1
InChIInChI=1S/C15H21NO/c1-13(2)14(17)15(9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9H,1,4,7-8,10-12H2,2H3
InChIKeyFHFIIYQKBVVUPF-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.87
Rot. Bonds3

About 2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one

2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one (PubChem CID 154562669) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one
PubChem CID154562669
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1(N2CCCCC2)C=CC=CC1
InChIInChI=1S/C15H21NO/c1-13(2)14(17)15(9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9H,1,4,7-8,10-12H2,2H3
InChIKeyFHFIIYQKBVVUPF-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one (CID 154562669) is 2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one is C=C(C)C(=O)C1(N2CCCCC2)C=CC=CC1.
What is the InChIKey of 2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
The InChIKey is FHFIIYQKBVVUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-13(2)14(17)15(9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9H,1,4,7-8,10-12H2,2H3.
What are the key properties of 2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one?
2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one has a molecular weight of 231.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-piperidin-1-ylcyclohexa-2,4-dien-1-yl)prop-2-en-1-one is sourced from PubChem (CID 154562669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).