[2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate

C25H41NO3 — CID 21361369

IUPAC[2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate
SMILESCCCCCCC(=O)OC1CC(C)(C)N(OC(C)c2ccccc2)C(C)(CC)C1
InChIInChI=1S/C25H41NO3/c1-7-9-10-14-17-23(27)28-22-18-24(4,5)26(25(6,8-2)19-22)29-20(3)21-15-12-11-13-16-21/h11-13,15-16,20,22H,7-10,14,17-19H2,1-6H3
InChIKeyKPVNXUAIXGJUPV-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.60
Rot. Bonds10

About [2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate

[2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate (PubChem CID 21361369) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is [2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate.

Molecular Properties

Compound Name[2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate
PubChem CID21361369
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Name[2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate
SMILESCCCCCCC(=O)OC1CC(C)(C)N(OC(C)c2ccccc2)C(C)(CC)C1
InChIInChI=1S/C25H41NO3/c1-7-9-10-14-17-23(27)28-22-18-24(4,5)26(25(6,8-2)19-22)29-20(3)21-15-12-11-13-16-21/h11-13,15-16,20,22H,7-10,14,17-19H2,1-6H3
InChIKeyKPVNXUAIXGJUPV-UHFFFAOYSA-N
XLogP6.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.60
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] tridecanoate
CID 21361323
[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] undecanoate
CID 21361324
4-[1-(2-dodecanoyloxy-1-phenylethoxy)-2,2,6,6-tetramethylpiperidin-4-yl]oxy-4-oxobutanoic acid
CID 139948137
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]octanamide
CID 22992781
N-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl]tridecanamide
CID 22992807
bis[1-[4-[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyethyl]phenyl]ethyl] decanedioate
CID 20771162
2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-amine
CID 69411966
[[2,6-diethyl-2,5,6-trimethyl-1-(1-phenylethoxy)-3H-pyridin-4-yl]amino] octadecanoate
CID 90872838
[2,6-diethyl-2,3,3-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] decanoate
CID 141020114
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

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate?
The IUPAC name of [2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate (CID 21361369) is [2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate.
What is the SMILES notation for [2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate?
The canonical SMILES for [2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate is CCCCCCC(=O)OC1CC(C)(C)N(OC(C)c2ccccc2)C(C)(CC)C1.
What is the InChIKey of [2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate?
The InChIKey is KPVNXUAIXGJUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3/c1-7-9-10-14-17-23(27)28-22-18-24(4,5)26(25(6,8-2)19-22)29-20(3)21-15-12-11-13-16-21/h11-13,15-16,20,22H,7-10,14,17-19H2,1-6H3.
What are the key properties of [2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate?
[2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate has a molecular weight of 403.61 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2,6,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl] heptanoate is sourced from PubChem (CID 21361369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).