3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one

C20H38N2O — CID 90698577

IUPAC3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one
SMILESC=CCCC(CCCCC)CC(=O)N1CCC(CN(C)C)CC1
InChIInChI=1S/C20H38N2O/c1-5-7-9-11-18(10-8-6-2)16-20(23)22-14-12-19(13-15-22)17-21(3)4/h6,18-19H,2,5,7-17H2,1,3-4H3
InChIKeyXNGZFOQGDLUNHD-UHFFFAOYSA-N
MW322.54 g/mol
LogP4.34
Rot. Bonds11

About 3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one

3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one (PubChem CID 90698577) has the molecular formula C20H38N2O and a molecular weight of 322.54 g/mol. Its IUPAC name is 3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one.

Molecular Properties

Compound Name3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one
PubChem CID90698577
Molecular FormulaC20H38N2O
Molecular Weight322.54 g/mol
Exact Mass322.30
IUPAC Name3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one
SMILESC=CCCC(CCCCC)CC(=O)N1CCC(CN(C)C)CC1
InChIInChI=1S/C20H38N2O/c1-5-7-9-11-18(10-8-6-2)16-20(23)22-14-12-19(13-15-22)17-21(3)4/h6,18-19H,2,5,7-17H2,1,3-4H3
InChIKeyXNGZFOQGDLUNHD-UHFFFAOYSA-N
XLogP4.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-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

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one?
The IUPAC name of 3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one (CID 90698577) is 3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one.
What is the SMILES notation for 3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one?
The canonical SMILES for 3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one is C=CCCC(CCCCC)CC(=O)N1CCC(CN(C)C)CC1.
What is the InChIKey of 3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one?
The InChIKey is XNGZFOQGDLUNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O/c1-5-7-9-11-18(10-8-6-2)16-20(23)22-14-12-19(13-15-22)17-21(3)4/h6,18-19H,2,5,7-17H2,1,3-4H3.
What are the key properties of 3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one?
3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one has a molecular weight of 322.54 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-1-[4-[(dimethylamino)methyl]piperidin-1-yl]octan-1-one is sourced from PubChem (CID 90698577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).