1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane

C24H35NO — CID 142354542

IUPAC1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane
SMILESCC.O=C(CCC1=CC=CCC1)CCc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H29NO.C2H6/c24-22(15-11-19-7-3-1-4-8-19)16-12-20-9-13-21(14-10-20)23-17-5-2-6-18-23;1-2/h1,3,7,9-10,13-14H,2,4-6,8,11-12,15-18H2;1-2H3
InChIKeyPQDAWRDMSWULMI-UHFFFAOYSA-N
MW353.55 g/mol
LogP6.26
Rot. Bonds7

About 1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane

1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane (PubChem CID 142354542) has the molecular formula C24H35NO and a molecular weight of 353.55 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane
PubChem CID142354542
Molecular FormulaC24H35NO
Molecular Weight353.55 g/mol
Exact Mass353.27
IUPAC Name1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane
SMILESCC.O=C(CCC1=CC=CCC1)CCc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H29NO.C2H6/c24-22(15-11-19-7-3-1-4-8-19)16-12-20-9-13-21(14-10-20)23-17-5-2-6-18-23;1-2/h1,3,7,9-10,13-14H,2,4-6,8,11-12,15-18H2;1-2H3
InChIKeyPQDAWRDMSWULMI-UHFFFAOYSA-N
XLogP6.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane (CID 142354542) is 1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane is CC.O=C(CCC1=CC=CCC1)CCc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane?
The InChIKey is PQDAWRDMSWULMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO.C2H6/c24-22(15-11-19-7-3-1-4-8-19)16-12-20-9-13-21(14-10-20)23-17-5-2-6-18-23;1-2/h1,3,7,9-10,13-14H,2,4-6,8,11-12,15-18H2;1-2H3.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane?
1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane has a molecular weight of 353.55 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-5-(4-piperidin-1-ylphenyl)pentan-3-one;ethane is sourced from PubChem (CID 142354542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).