[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate

C23H38N2O3 — CID 21361308

IUPAC[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate
SMILESCCC1(CC)CC(OC(=O)NC(C)C)CC(C)(C)N1OC(C)c1ccccc1
InChIInChI=1S/C23H38N2O3/c1-8-23(9-2)16-20(27-21(26)24-17(3)4)15-22(6,7)25(23)28-18(5)19-13-11-10-12-14-19/h10-14,17-18,20H,8-9,15-16H2,1-7H3,(H,24,26)
InChIKeyJMDVRXKFESYGFY-UHFFFAOYSA-N
MW390.57 g/mol
LogP5.62
Rot. Bonds7

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

[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate (PubChem CID 21361308) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate
PubChem CID21361308
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate
SMILESCCC1(CC)CC(OC(=O)NC(C)C)CC(C)(C)N1OC(C)c1ccccc1
InChIInChI=1S/C23H38N2O3/c1-8-23(9-2)16-20(27-21(26)24-17(3)4)15-22(6,7)25(23)28-18(5)19-13-11-10-12-14-19/h10-14,17-18,20H,8-9,15-16H2,1-7H3,(H,24,26)
InChIKeyJMDVRXKFESYGFY-UHFFFAOYSA-N
XLogP5.62
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate?
The IUPAC name of [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate (CID 21361308) is [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate is CCC1(CC)CC(OC(=O)NC(C)C)CC(C)(C)N1OC(C)c1ccccc1.
What is the InChIKey of [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate?
The InChIKey is JMDVRXKFESYGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3/c1-8-23(9-2)16-20(27-21(26)24-17(3)4)15-22(6,7)25(23)28-18(5)19-13-11-10-12-14-19/h10-14,17-18,20H,8-9,15-16H2,1-7H3,(H,24,26).
What are the key properties of [2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate?
[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] N-propan-2-ylcarbamate has a molecular weight of 390.57 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 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] N-propan-2-ylcarbamate is sourced from PubChem (CID 21361308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).