tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride

C25H51ClN6O2 — CID 159432705

IUPACtert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride
SMILESCN1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1.CN1CCN(C2CCNCC2)CC1.Cl
InChIInChI=1S/C15H29N3O2.C10H21N3.ClH/c1-15(2,3)20-14(19)18-7-5-13(6-8-18)17-11-9-16(4)10-12-17;1-12-6-8-13(9-7-12)10-2-4-11-5-3-10;/h13H,5-12H2,1-4H3;10-11H,2-9H2,1H3;1H
InChIKeyLRELDPSLUVZIBK-UHFFFAOYSA-N
MW503.18 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride

tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride (PubChem CID 159432705) has the molecular formula C25H51ClN6O2 and a molecular weight of 503.18 g/mol. Its IUPAC name is tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride
PubChem CID159432705
Molecular FormulaC25H51ClN6O2
Molecular Weight503.18 g/mol
Exact Mass502.38
IUPAC Nametert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride
SMILESCN1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1.CN1CCN(C2CCNCC2)CC1.Cl
InChIInChI=1S/C15H29N3O2.C10H21N3.ClH/c1-15(2,3)20-14(19)18-7-5-13(6-8-18)17-11-9-16(4)10-12-17;1-12-6-8-13(9-7-12)10-2-4-11-5-3-10;/h13H,5-12H2,1-4H3;10-11H,2-9H2,1H3;1H
InChIKeyLRELDPSLUVZIBK-UHFFFAOYSA-N
XLogP2.04
TPSA54.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.18
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate--hydrogen chloride (1/1)
CID 17750357
Tert-butyl 2,5-diazabicyclo(2.2.2)octane-2-carboxylate
CID 56973608
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
(1S,4S)-tert-Butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate hydrochloride
CID 45789462
tert-Butyl (1S,4S)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 45789463
tert-butyl 4-[(2S)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
CID 59427777
tert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 59437033
tert-butyl N-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]carbamate
CID 59773611
{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
Tert-butyl 4-(4-piperazin-1-ylpentan-2-yl)piperazine-1-carboxylate
CID 68402615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride?
The IUPAC name of tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride (CID 159432705) is tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride.
What is the SMILES notation for tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride?
The canonical SMILES for tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride is CN1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1.CN1CCN(C2CCNCC2)CC1.Cl.
What is the InChIKey of tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride?
The InChIKey is LRELDPSLUVZIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2.C10H21N3.ClH/c1-15(2,3)20-14(19)18-7-5-13(6-8-18)17-11-9-16(4)10-12-17;1-12-6-8-13(9-7-12)10-2-4-11-5-3-10;/h13H,5-12H2,1-4H3;10-11H,2-9H2,1H3;1H.
What are the key properties of tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride?
tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride has a molecular weight of 503.18 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride is sourced from PubChem (CID 159432705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).