ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one

C19H33NO3 — CID 142971334

IUPACethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one
SMILESCC.CC1C=CC(CCC(O)C(=O)N2CCC(CO)CC2)=CC1
InChIInChI=1S/C17H27NO3.C2H6/c1-13-2-4-14(5-3-13)6-7-16(20)17(21)18-10-8-15(12-19)9-11-18;1-2/h2,4-5,13,15-16,19-20H,3,6-12H2,1H3;1-2H3
InChIKeyIAULLFGLGNUHIH-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.91
Rot. Bonds5

About ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one

ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one (PubChem CID 142971334) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one.

Molecular Properties

Compound Nameethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one
PubChem CID142971334
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Nameethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one
SMILESCC.CC1C=CC(CCC(O)C(=O)N2CCC(CO)CC2)=CC1
InChIInChI=1S/C17H27NO3.C2H6/c1-13-2-4-14(5-3-13)6-7-16(20)17(21)18-10-8-15(12-19)9-11-18;1-2/h2,4-5,13,15-16,19-20H,3,6-12H2,1H3;1-2H3
InChIKeyIAULLFGLGNUHIH-UHFFFAOYSA-N
XLogP2.91
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(4-Fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-hydroxypiperidin-2-one
CID 143857807
(6E,10E)-1-(3-hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one
CID 21297967
1-(3-Hydroxypiperidin-1-yl)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-one
CID 54213118
10-Hydroxy-9-methyl-1-morpholin-4-ylundec-6-en-1-one
CID 91063377
1-(1,4-Dimethylcyclohexa-2,4-dien-1-yl)-3-hydroxypiperidin-2-one
CID 123450533
(8Z)-8-ethenyl-1-(3-hydroxypiperidin-1-yl)undeca-8,10-dien-1-one
CID 169232131
2-Cyclopent-2-en-1-yl-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43393285
Cyclohex-3-en-1-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43415758
2-(Cyclohexen-1-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900309
2-Cyclopent-2-en-1-yl-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900656
Cyclohex-3-en-1-yl-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900660
cyclohex-3-en-1-yl-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224375

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one?
The IUPAC name of ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one (CID 142971334) is ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one.
What is the SMILES notation for ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one?
The canonical SMILES for ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one is CC.CC1C=CC(CCC(O)C(=O)N2CCC(CO)CC2)=CC1.
What is the InChIKey of ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one?
The InChIKey is IAULLFGLGNUHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3.C2H6/c1-13-2-4-14(5-3-13)6-7-16(20)17(21)18-10-8-15(12-19)9-11-18;1-2/h2,4-5,13,15-16,19-20H,3,6-12H2,1H3;1-2H3.
What are the key properties of ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one?
ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one has a molecular weight of 323.48 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-1-[4-(hydroxymethyl)piperidin-1-yl]-4-(4-methylcyclohexa-1,5-dien-1-yl)butan-1-one is sourced from PubChem (CID 142971334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).