tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride

C43H80ClN9O8 — CID 159407197

IUPACtert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC(=O)N1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1.CC(=O)N1CCN(C2CCNCC2)CC1.CC(=O)N1CCNCC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.Cl
InChIInChI=1S/C16H29N3O3.C11H21N3O.C10H17NO3.C6H12N2O.ClH/c1-13(20)17-9-11-18(12-10-17)14-5-7-19(8-6-14)15(21)22-16(2,3)4;1-10(15)13-6-8-14(9-7-13)11-2-4-12-5-3-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6(9)8-4-2-7-3-5-8;/h14H,5-12H2,1-4H3;11-12H,2-9H2,1H3;4-7H2,1-3H3;7H,2-5H2,1H3;1H
InChIKeyUBQFMQJXXULYOO-UHFFFAOYSA-N
MW886.62 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride

tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 159407197) has the molecular formula C43H80ClN9O8 and a molecular weight of 886.62 g/mol. Its IUPAC name is tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID159407197
Molecular FormulaC43H80ClN9O8
Molecular Weight886.62 g/mol
Exact Mass885.58
IUPAC Nametert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC(=O)N1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1.CC(=O)N1CCN(C2CCNCC2)CC1.CC(=O)N1CCNCC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.Cl
InChIInChI=1S/C16H29N3O3.C11H21N3O.C10H17NO3.C6H12N2O.ClH/c1-13(20)17-9-11-18(12-10-17)14-5-7-19(8-6-14)15(21)22-16(2,3)4;1-10(15)13-6-8-14(9-7-13)11-2-4-12-5-3-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6(9)8-4-2-7-3-5-8;/h14H,5-12H2,1-4H3;11-12H,2-9H2,1H3;4-7H2,1-3H3;7H,2-5H2,1H3;1H
InChIKeyUBQFMQJXXULYOO-UHFFFAOYSA-N
XLogP2.90
TPSA167.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.62
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

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
acetyl chloride;tert-butyl 4-[acetyl(ethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(ethylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-ethyl-N-piperidin-4-ylacetamide;hydrochloride
CID 157697688
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 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
Tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(4-phosphanylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperazin-1-ylphosphane
CID 159036237
N,1-dimethylpiperidin-4-amine;iodo(methylidene)-lambda3-iodane;methanamine;N-methyl-N-(1-methylpiperidin-4-yl)acetamide;methyl N-(1-methylpiperidin-4-yl)carbamate;1-methylpiperidin-4-amine;1-methylpiperidin-4-one;N-(1-methylpiperidin-4-yl)acetamide
CID 159073259

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride (CID 159407197) is tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride is CC(=O)N1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)CC1.CC(=O)N1CCN(C2CCNCC2)CC1.CC(=O)N1CCNCC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.Cl.
What is the InChIKey of tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is UBQFMQJXXULYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3.C11H21N3O.C10H17NO3.C6H12N2O.ClH/c1-13(20)17-9-11-18(12-10-17)14-5-7-19(8-6-14)15(21)22-16(2,3)4;1-10(15)13-6-8-14(9-7-13)11-2-4-12-5-3-11;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6(9)8-4-2-7-3-5-8;/h14H,5-12H2,1-4H3;11-12H,2-9H2,1H3;4-7H2,1-3H3;7H,2-5H2,1H3;1H.
What are the key properties of tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride?
tert-butyl 4-(4-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 886.62 g/mol, XLogP of 2.90, 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-acetylpiperazin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-piperazin-1-ylethanone;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 159407197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).