tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride

C21H42Cl2N4O4 — CID 159762933

IUPACtert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride
SMILESCNC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CNC(=O)C1(C)CCNCC1.Cl.Cl
InChIInChI=1S/C13H24N2O3.C8H16N2O.2ClH/c1-12(2,3)18-11(17)15-8-6-13(4,7-9-15)10(16)14-5;1-8(7(11)9-2)3-5-10-6-4-8;;/h6-9H2,1-5H3,(H,14,16);10H,3-6H2,1-2H3,(H,9,11);2*1H
InChIKeyJCTSOSMLIJVTJU-UHFFFAOYSA-N
MW485.50 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride

tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride (PubChem CID 159762933) has the molecular formula C21H42Cl2N4O4 and a molecular weight of 485.50 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride
PubChem CID159762933
Molecular FormulaC21H42Cl2N4O4
Molecular Weight485.50 g/mol
Exact Mass484.26
IUPAC Nametert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride
SMILESCNC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CNC(=O)C1(C)CCNCC1.Cl.Cl
InChIInChI=1S/C13H24N2O3.C8H16N2O.2ClH/c1-12(2,3)18-11(17)15-8-6-13(4,7-9-15)10(16)14-5;1-8(7(11)9-2)3-5-10-6-4-8;;/h6-9H2,1-5H3,(H,14,16);10H,3-6H2,1-2H3,(H,9,11);2*1H
InChIKeyJCTSOSMLIJVTJU-UHFFFAOYSA-N
XLogP2.74
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 121418713
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CID 142839957
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CID 161037215
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CID 159543588
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tert-butyl 4-acetyl-4-methylpiperidine-1-carboxylate;tert-butyl 4-[1-[[(S)-tert-butylsulfinyl]amino]ethyl]-4-methylpiperidine-1-carboxylate;(S)-2-methyl-N-[1-(4-methylpiperidin-4-yl)ethyl]propane-2-sulfinamide
CID 157481506
tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol
CID 170609123
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride?
The IUPAC name of tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride (CID 159762933) is tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride.
What is the SMILES notation for tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride?
The canonical SMILES for tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride is CNC(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CNC(=O)C1(C)CCNCC1.Cl.Cl.
What is the InChIKey of tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride?
The InChIKey is JCTSOSMLIJVTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3.C8H16N2O.2ClH/c1-12(2,3)18-11(17)15-8-6-13(4,7-9-15)10(16)14-5;1-8(7(11)9-2)3-5-10-6-4-8;;/h6-9H2,1-5H3,(H,14,16);10H,3-6H2,1-2H3,(H,9,11);2*1H.
What are the key properties of tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride?
tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride has a molecular weight of 485.50 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 159762933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).