tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine

C28H56N6O2 — CID 161459507

IUPACtert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine
SMILESCN1CCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1.CNC1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C16H31N3O2.C12H25N3/c1-16(2,3)21-15(20)17-13-5-11-19(12-6-13)14-7-9-18(4)10-8-14;1-13-11-3-9-15(10-4-11)12-5-7-14(2)8-6-12/h13-14H,5-12H2,1-4H3,(H,17,20);11-13H,3-10H2,1-2H3
InChIKeyWBPLEBCQGZUFKO-UHFFFAOYSA-N
MW508.80 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine

tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine (PubChem CID 161459507) has the molecular formula C28H56N6O2 and a molecular weight of 508.80 g/mol. Its IUPAC name is tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound Nametert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine
PubChem CID161459507
Molecular FormulaC28H56N6O2
Molecular Weight508.80 g/mol
Exact Mass508.45
IUPAC Nametert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine
SMILESCN1CCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1.CNC1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C16H31N3O2.C12H25N3/c1-16(2,3)21-15(20)17-13-5-11-19(12-6-13)14-7-9-18(4)10-8-14;1-13-11-3-9-15(10-4-11)12-5-7-14(2)8-6-12/h13-14H,5-12H2,1-4H3,(H,17,20);11-13H,3-10H2,1-2H3
InChIKeyWBPLEBCQGZUFKO-UHFFFAOYSA-N
XLogP2.83
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.80
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-(piperidin-4-yl)piperidin-4-yl]carbamate
CID 53415234
Tert-butyl 4-[methyl(piperidin-4-yl)amino]piperidine-1-carboxylate
CID 156292820
tert-butyl N-piperidin-4-ylcarbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 158438383
tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 159310433
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride
CID 167597012
Tert-butyl 4-[2-(4-piperidin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 19602721
tert-butyl N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 59773384
tert-butyl N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]carbamate
CID 59773611
tert-butyl N-methyl-N-(1-piperidin-4-ylpiperidin-4-yl)carbamate
CID 60160574
{1-[2-((S)-2-Methyl-piperidin-1-yl)-ethyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 66841611
tert-butyl N-[1-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 66841614
(3-[1,4']Bipiperidinyl-1'-yl-propyl)-carbamic acid tert-butyl ester
CID 67435611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine?
The IUPAC name of tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine (CID 161459507) is tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine.
What is the SMILES notation for tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine?
The canonical SMILES for tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine is CN1CCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1.CNC1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine?
The InChIKey is WBPLEBCQGZUFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2.C12H25N3/c1-16(2,3)21-15(20)17-13-5-11-19(12-6-13)14-7-9-18(4)10-8-14;1-13-11-3-9-15(10-4-11)12-5-7-14(2)8-6-12/h13-14H,5-12H2,1-4H3,(H,17,20);11-13H,3-10H2,1-2H3.
What are the key properties of tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine?
tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine has a molecular weight of 508.80 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]carbamate;N-methyl-1-(1-methylpiperidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 161459507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).