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

C40H79N9O5 — CID 159623179

IUPACtert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CN1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1.CN1CCN(C2CCNCC2)CC1.CN1CCNCC1
InChIInChI=1S/C15H29N3O2.C10H21N3.C10H17NO3.C5H12N2/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;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-7-4-2-6-3-5-7/h13H,5-12H2,1-4H3;10-11H,2-9H2,1H3;4-7H2,1-3H3;6H,2-5H2,1H3
InChIKeyMODQBPQIUIYGCA-UHFFFAOYSA-N
MW766.13 g/mol
LogP2.73
Rot. Bonds2

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

tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine (PubChem CID 159623179) has the molecular formula C40H79N9O5 and a molecular weight of 766.13 g/mol. Its IUPAC name is tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine.

Molecular Properties

Compound Nametert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine
PubChem CID159623179
Molecular FormulaC40H79N9O5
Molecular Weight766.13 g/mol
Exact Mass765.62
IUPAC Nametert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CN1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1.CN1CCN(C2CCNCC2)CC1.CN1CCNCC1
InChIInChI=1S/C15H29N3O2.C10H21N3.C10H17NO3.C5H12N2/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;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-7-4-2-6-3-5-7/h13H,5-12H2,1-4H3;10-11H,2-9H2,1H3;4-7H2,1-3H3;6H,2-5H2,1H3
InChIKeyMODQBPQIUIYGCA-UHFFFAOYSA-N
XLogP2.73
TPSA116.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.13
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride
CID 158002516
Tert-butyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)piperazine
CID 157070202
tert-butyl N-(1-propan-2-ylpiperidin-3-yl)carbamate;tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;tert-butyl N-[(3S)-1-propan-2-ylpiperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-propan-2-ylpiperidin-3-yl]carbamate;1-propan-2-ylpiperidin-3-amine;1-propan-2-ylpiperidin-4-amine;(3S)-1-propan-2-ylpiperidin-3-amine;(3R)-1-propan-2-ylpiperidin-3-amine;1-propan-2-ylpiperidine
CID 157300271
1-Acetylpiperidin-4-one;tert-butyl 4-[(1-acetylpiperidin-4-yl)amino]piperazine-1-carboxylate;tert-butyl 4-aminopiperazine-1-carboxylate
CID 157316988
Tert-butyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-methoxypiperidine;4-methoxy-1-piperidin-4-ylpiperidine
CID 157517180
tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate;(2R,6S)-1,2,6-trimethylpiperazine;(2R,6S)-1,2,6-trimethyl-4-piperidin-4-ylpiperazine
CID 157675088
bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine
CID 158040858
Tert-butyl 2-methylpiperidine-1-carboxylate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 4-methylpiperidine-1-carboxylate;1,2-dimethylpiperidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;methane;2-methylpiperidine;4-methylpiperidine
CID 158214541
Tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol
CID 158247662
tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride
CID 158365091
Tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine
CID 158473776
(2R,5S)-2,5-dimethyl-1-propan-2-ylpiperazine;1,4-di(propan-2-yl)piperazine;2-ethyl-4-methyl-1-propan-2-ylpiperazine;1-ethyl-4-propan-2-ylpiperazine;3-ethyl-1-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperazine;2-methyl-1-propan-2-ylpiperazine;3-methyl-1-propan-2-ylpiperazine;3-piperidin-1-yl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-propan-2-ylpiperazine;4-propan-2-ylpiperazin-2-one;1-(4-propan-2-ylpiperazin-1-yl)ethanone;1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 158792794

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine?
The IUPAC name of tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine (CID 159623179) is tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine.
What is the SMILES notation for tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine?
The canonical SMILES for tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine is CC(C)(C)OC(=O)N1CCC(=O)CC1.CN1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1.CN1CCN(C2CCNCC2)CC1.CN1CCNCC1.
What is the InChIKey of tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine?
The InChIKey is MODQBPQIUIYGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2.C10H21N3.C10H17NO3.C5H12N2/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;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-7-4-2-6-3-5-7/h13H,5-12H2,1-4H3;10-11H,2-9H2,1H3;4-7H2,1-3H3;6H,2-5H2,1H3.
What are the key properties of tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine?
tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine has a molecular weight of 766.13 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-methylpiperazine;1-methyl-4-piperidin-4-ylpiperazine is sourced from PubChem (CID 159623179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).