ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione

C22H43N3O3 — CID 172576329

IUPACethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione
SMILESCC.CC(=O)CCCCC(=O)N1CCN(CC2(O)CCN(C(C)C)CC2)CC1
InChIInChI=1S/C20H37N3O3.C2H6/c1-17(2)22-10-8-20(26,9-11-22)16-21-12-14-23(15-13-21)19(25)7-5-4-6-18(3)24;1-2/h17,26H,4-16H2,1-3H3;1-2H3
InChIKeyKGFUXGRVRFBIGE-UHFFFAOYSA-N
MW397.60 g/mol
LogP2.54
Rot. Bonds8

About ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione

ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione (PubChem CID 172576329) has the molecular formula C22H43N3O3 and a molecular weight of 397.60 g/mol. Its IUPAC name is ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione.

Molecular Properties

Compound Nameethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione
PubChem CID172576329
Molecular FormulaC22H43N3O3
Molecular Weight397.60 g/mol
Exact Mass397.33
IUPAC Nameethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione
SMILESCC.CC(=O)CCCCC(=O)N1CCN(CC2(O)CCN(C(C)C)CC2)CC1
InChIInChI=1S/C20H37N3O3.C2H6/c1-17(2)22-10-8-20(26,9-11-22)16-21-12-14-23(15-13-21)19(25)7-5-4-6-18(3)24;1-2/h17,26H,4-16H2,1-3H3;1-2H3
InChIKeyKGFUXGRVRFBIGE-UHFFFAOYSA-N
XLogP2.54
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione 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

4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid
CID 110109075
1-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclobutan-1-ol
CID 131701690
4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-4-ol
CID 55048859
1-[4-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]ethanone
CID 166113547
ethane;4-ethoxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 156820072
5-methyl-1-(7-propan-2-yl-2,7-diazaspiro[3.5]nonan-2-yl)hexan-1-one
CID 164720078
4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one
CID 58450079
2-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)acetic acid
CID 62395408
3-amino-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 2756459
4-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpiperidin-4-ol
CID 172575949
ethane;2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 145315809
N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide
CID 110123164

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione?
The IUPAC name of ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione (CID 172576329) is ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione.
What is the SMILES notation for ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione?
The canonical SMILES for ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione is CC.CC(=O)CCCCC(=O)N1CCN(CC2(O)CCN(C(C)C)CC2)CC1.
What is the InChIKey of ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione?
The InChIKey is KGFUXGRVRFBIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O3.C2H6/c1-17(2)22-10-8-20(26,9-11-22)16-21-12-14-23(15-13-21)19(25)7-5-4-6-18(3)24;1-2/h17,26H,4-16H2,1-3H3;1-2H3.
What are the key properties of ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione?
ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione has a molecular weight of 397.60 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]heptane-1,6-dione is sourced from PubChem (CID 172576329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).