1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one

C27H52N2O — CID 54085113

IUPAC1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one
SMILESCC(=CC(=O)N1CCCC(N(C)C)C1)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C27H52N2O/c1-22(2)12-8-13-23(3)14-9-15-24(4)16-10-17-25(5)20-27(30)29-19-11-18-26(21-29)28(6)7/h20,22-24,26H,8-19,21H2,1-7H3
InChIKeyMPXDWGTZQMMBPI-UHFFFAOYSA-N
MW420.73 g/mol
LogP6.92
Rot. Bonds14

About 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one

1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one (PubChem CID 54085113) has the molecular formula C27H52N2O and a molecular weight of 420.73 g/mol. Its IUPAC name is 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one
PubChem CID54085113
Molecular FormulaC27H52N2O
Molecular Weight420.73 g/mol
Exact Mass420.41
IUPAC Name1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one
SMILESCC(=CC(=O)N1CCCC(N(C)C)C1)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C27H52N2O/c1-22(2)12-8-13-23(3)14-9-15-24(4)16-10-17-25(5)20-27(30)29-19-11-18-26(21-29)28(6)7/h20,22-24,26H,8-19,21H2,1-7H3
InChIKeyMPXDWGTZQMMBPI-UHFFFAOYSA-N
XLogP6.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.73
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-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

(E)-3,7,11,15-tetramethyl-1-(4-methylpiperidin-1-yl)hexadec-2-en-1-one
CID 21297947
1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadecan-1-one
CID 21298064
1-[3-(dimethylamino)piperidin-1-yl]-3,7,11-trimethyldodeca-2,6,10-trien-1-one
CID 54177070
(E)-3,7,11,15-tetramethylhexadec-2-enoyl bromide
CID 175222711
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196
germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
CID 170924185
CID 170924185
lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide
CID 174970117
(2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one
CID 21297965
1-[3-(dimethylamino)piperidin-1-yl]-2-hydroxyethanone
CID 131155211
sodium;hydride;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;zinc;hydrofluoride
CID 174346153
4-[[(Z)-2-aminoethenyl]-(2,2-difluoroethyl)amino]-1-[(3S)-3-(dimethylamino)piperidin-1-yl]pentan-1-one
CID 162597151

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one?
The IUPAC name of 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one (CID 54085113) is 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one.
What is the SMILES notation for 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one?
The canonical SMILES for 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one is CC(=CC(=O)N1CCCC(N(C)C)C1)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one?
The InChIKey is MPXDWGTZQMMBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2O/c1-22(2)12-8-13-23(3)14-9-15-24(4)16-10-17-25(5)20-27(30)29-19-11-18-26(21-29)28(6)7/h20,22-24,26H,8-19,21H2,1-7H3.
What are the key properties of 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one?
1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one has a molecular weight of 420.73 g/mol, XLogP of 6.92, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadec-2-en-1-one is sourced from PubChem (CID 54085113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).