[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate

C32H55NO3 — CID 21361323

IUPAC[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC1CC(C)(C)N(OC(C)c2ccccc2)C(CC)(CC)C1
InChIInChI=1S/C32H55NO3/c1-7-10-11-12-13-14-15-16-17-21-24-30(34)35-29-25-31(5,6)33(32(8-2,9-3)26-29)36-27(4)28-22-19-18-20-23-28/h18-20,22-23,27,29H,7-17,21,24-26H2,1-6H3
InChIKeyMZBYMWSDHCWFPD-UHFFFAOYSA-N
MW501.80 g/mol
LogP9.34
Rot. Bonds17

About [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate

[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate (PubChem CID 21361323) has the molecular formula C32H55NO3 and a molecular weight of 501.80 g/mol. Its IUPAC name is [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate.

Molecular Properties

Compound Name[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate
PubChem CID21361323
Molecular FormulaC32H55NO3
Molecular Weight501.80 g/mol
Exact Mass501.42
IUPAC Name[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC1CC(C)(C)N(OC(C)c2ccccc2)C(CC)(CC)C1
InChIInChI=1S/C32H55NO3/c1-7-10-11-12-13-14-15-16-17-21-24-30(34)35-29-25-31(5,6)33(32(8-2,9-3)26-29)36-27(4)28-22-19-18-20-23-28/h18-20,22-23,27,29H,7-17,21,24-26H2,1-6H3
InChIKeyMZBYMWSDHCWFPD-UHFFFAOYSA-N
XLogP9.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.80
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] undecanoate
CID 21361324
[2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate
CID 21361369
N-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]octanamide
CID 22992781
N-[(4S)-2,2-diethyl-6,6-dimethyl-1-[(1S)-1-phenylethoxy]piperidin-4-yl]nonanamide
CID 129394565
N-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]tridecanamide
CID 22992807
4-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl but-2-enedioate
CID 69411574
2,2-diethyl-6,6-dimethyl-4-octadecyl-1-(1-phenylethoxy)piperidine
CID 174431842
4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid
CID 139948137
bis[1-[4-[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]phenyl]ethyl] decanedioate
CID 20771162
2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-amine
CID 21361325
N-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]formamide
CID 22992797
4-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]imino-4-methoxybutanoic acid
CID 69413435

Frequently Asked Questions

What is the IUPAC name of [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate?
The IUPAC name of [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate (CID 21361323) is [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate.
What is the SMILES notation for [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate?
The canonical SMILES for [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate is CCCCCCCCCCCCC(=O)OC1CC(C)(C)N(OC(C)c2ccccc2)C(CC)(CC)C1.
What is the InChIKey of [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate?
The InChIKey is MZBYMWSDHCWFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO3/c1-7-10-11-12-13-14-15-16-17-21-24-30(34)35-29-25-31(5,6)33(32(8-2,9-3)26-29)36-27(4)28-22-19-18-20-23-28/h18-20,22-23,27,29H,7-17,21,24-26H2,1-6H3.
What are the key properties of [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate?
[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate has a molecular weight of 501.80 g/mol, XLogP of 9.34, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] tridecanoate is sourced from PubChem (CID 21361323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).