tert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine

C28H55N5O2 — CID 158188181

IUPACtert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine
SMILESCCN1CCC(N2CCCCC2)CC1.CCN1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C16H31N3O2.C12H24N2/c1-5-17-8-6-14(7-9-17)18-10-12-19(13-11-18)15(20)21-16(2,3)4;1-2-13-10-6-12(7-11-13)14-8-4-3-5-9-14/h14H,5-13H2,1-4H3;12H,2-11H2,1H3
InChIKeyFZKDDMKAAXPXGP-UHFFFAOYSA-N
MW493.78 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine

tert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine (PubChem CID 158188181) has the molecular formula C28H55N5O2 and a molecular weight of 493.78 g/mol. Its IUPAC name is tert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine.

Molecular Properties

Compound Nametert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine
PubChem CID158188181
Molecular FormulaC28H55N5O2
Molecular Weight493.78 g/mol
Exact Mass493.44
IUPAC Nametert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine
SMILESCCN1CCC(N2CCCCC2)CC1.CCN1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C16H31N3O2.C12H24N2/c1-5-17-8-6-14(7-9-17)18-10-12-19(13-11-18)15(20)21-16(2,3)4;1-2-13-10-6-12(7-11-13)14-8-4-3-5-9-14/h14H,5-13H2,1-4H3;12H,2-11H2,1H3
InChIKeyFZKDDMKAAXPXGP-UHFFFAOYSA-N
XLogP3.98
TPSA42.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.78
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine?
The IUPAC name of tert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine (CID 158188181) is tert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine.
What is the SMILES notation for tert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine?
The canonical SMILES for tert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine is CCN1CCC(N2CCCCC2)CC1.CCN1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine?
The InChIKey is FZKDDMKAAXPXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2.C12H24N2/c1-5-17-8-6-14(7-9-17)18-10-12-19(13-11-18)15(20)21-16(2,3)4;1-2-13-10-6-12(7-11-13)14-8-4-3-5-9-14/h14H,5-13H2,1-4H3;12H,2-11H2,1H3.
What are the key properties of tert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine?
tert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine has a molecular weight of 493.78 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-ethylpiperidin-4-yl)piperazine-1-carboxylate;1-ethyl-4-piperidin-1-ylpiperidine is sourced from PubChem (CID 158188181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).