tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride

C24H50Cl2N4O5 — CID 158128885

IUPACtert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride
SMILESCC(=O)N(C)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(=O)N(C)C1(C)CCNCC1.CO.Cl.Cl
InChIInChI=1S/C14H26N2O3.C9H18N2O.CH4O.2ClH/c1-11(17)15(6)14(5)7-9-16(10-8-14)12(18)19-13(2,3)4;1-8(12)11(3)9(2)4-6-10-7-5-9;1-2;;/h7-10H2,1-6H3;10H,4-7H2,1-3H3;2H,1H3;2*1H
InChIKeyLDBRELLSBAJDLU-UHFFFAOYSA-N
MW545.59 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride

tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride (PubChem CID 158128885) has the molecular formula C24H50Cl2N4O5 and a molecular weight of 545.59 g/mol. Its IUPAC name is tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride
PubChem CID158128885
Molecular FormulaC24H50Cl2N4O5
Molecular Weight545.59 g/mol
Exact Mass544.32
IUPAC Nametert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride
SMILESCC(=O)N(C)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(=O)N(C)C1(C)CCNCC1.CO.Cl.Cl
InChIInChI=1S/C14H26N2O3.C9H18N2O.CH4O.2ClH/c1-11(17)15(6)14(5)7-9-16(10-8-14)12(18)19-13(2,3)4;1-8(12)11(3)9(2)4-6-10-7-5-9;1-2;;/h7-10H2,1-6H3;10H,4-7H2,1-3H3;2H,1H3;2*1H
InChIKeyLDBRELLSBAJDLU-UHFFFAOYSA-N
XLogP3.31
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate;methane;2,2,2-trifluoro-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride
CID 157829600
tert-butyl N-methyl-N-(4-methylpiperidin-4-yl)carbamate;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 158998920
1-{[1-(tert-Butoxycarbonyl)-4-ethoxycarbonylamino-4-piperidinyl]methyl}-2-piperazinone
CID 21948286
4-[[4-(Ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylic acid
CID 91052807
tert-butyl 4-[cyclohexyl(methyl)amino]-4-methylpiperidine-1-carboxylate;N-cyclohexyl-N,4-dimethylpiperidin-4-amine;methanol;dihydrochloride
CID 157355956
tert-butyl 4-(cyclopropanecarbonylamino)-4-methylpiperidine-1-carboxylate;methanol;N-(4-methylpiperidin-4-yl)cyclopropanecarboxamide;dihydrochloride
CID 157527277
tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;N-(4-methylpiperidin-4-yl)acetamide
CID 158308356
Tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;deuterio(fluoro)methane
CID 158323578
tert-butyl 4-(dimethylcarbamoyl)piperidine-1-carboxylate;N,N-dimethylpiperidine-4-carboxamide;methanol
CID 158370408
tert-butyl N-[3-(4-aminopiperidin-1-yl)propyl]carbamate;tert-butyl N-[3-(4-methylpiperidin-1-yl)propyl]carbamate;methanol
CID 159330408
tert-butyl 4-(methylcarbamoyl)piperidine-1-carboxylate;methanol;N-methylpiperidine-4-carboxamide
CID 159572531
Tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methanol;4-methylpiperidin-4-ol;hydrochloride
CID 161846302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride?
The IUPAC name of tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride (CID 158128885) is tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride.
What is the SMILES notation for tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride?
The canonical SMILES for tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride is CC(=O)N(C)C1(C)CCN(C(=O)OC(C)(C)C)CC1.CC(=O)N(C)C1(C)CCNCC1.CO.Cl.Cl.
What is the InChIKey of tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride?
The InChIKey is LDBRELLSBAJDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3.C9H18N2O.CH4O.2ClH/c1-11(17)15(6)14(5)7-9-16(10-8-14)12(18)19-13(2,3)4;1-8(12)11(3)9(2)4-6-10-7-5-9;1-2;;/h7-10H2,1-6H3;10H,4-7H2,1-3H3;2H,1H3;2*1H.
What are the key properties of tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride?
tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride has a molecular weight of 545.59 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[acetyl(methyl)amino]-4-methylpiperidine-1-carboxylate;methanol;N-methyl-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride is sourced from PubChem (CID 158128885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).