tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide

C21H42N6O4 — CID 158493738

IUPACtert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide
SMILESCN(C)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)CN1CCNCC1
InChIInChI=1S/C13H25N3O3.C8H17N3O/c1-13(2,3)19-12(18)16-8-6-15(7-9-16)10-11(17)14(4)5;1-10(2)8(12)7-11-5-3-9-4-6-11/h6-10H2,1-5H3;9H,3-7H2,1-2H3
InChIKeyHJADGBQPYWQEEA-UHFFFAOYSA-N
MW442.61 g/mol
LogP-0.39
Rot. Bonds4

About tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide

tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide (PubChem CID 158493738) has the molecular formula C21H42N6O4 and a molecular weight of 442.61 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide.

Molecular Properties

Compound Nametert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide
PubChem CID158493738
Molecular FormulaC21H42N6O4
Molecular Weight442.61 g/mol
Exact Mass442.33
IUPAC Nametert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide
SMILESCN(C)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)CN1CCNCC1
InChIInChI=1S/C13H25N3O3.C8H17N3O/c1-13(2,3)19-12(18)16-8-6-15(7-9-16)10-11(17)14(4)5;1-10(2)8(12)7-11-5-3-9-4-6-11/h6-10H2,1-5H3;9H,3-7H2,1-2H3
InChIKeyHJADGBQPYWQEEA-UHFFFAOYSA-N
XLogP-0.39
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Tert-butyl 3-oxopiperazine-1-carboxylate
CID 3157178
tert-butyl N-(2-oxo-2-(piperazin-1-yl)ethyl)carbamate
CID 17750349
Tert-butyl 4-[2-(piperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 19420472
Tert-butyl 4-(2-(methylamino)acetyl)piperazine-1-carboxylate
CID 45791809
Tert-butyl 4-[4-(piperazin-1-yl)butyl]piperazine-1-carboxylate
CID 155937636
tert-butyl (2R)-4-tert-butyl-2-(piperazine-1-carbonyl)piperazine-1-carboxylate
CID 59370250
tert-butyl N-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 398092
tert-butyl N-ethyl-N-[(2R)-1-[[2-methyl-2-(4-methylpiperazin-1-yl)propanoyl]amino]propan-2-yl]carbamate
CID 119050582
tert-Butyl 2-oxopiperazine-1-carboxylate
CID 21868412
Tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one;2,2,2-trifluoroacetic acid
CID 160391409
Tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 174209702
N-Methyl (4-BOC-piperazino)acetamide
CID 46785872

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide?
The IUPAC name of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide (CID 158493738) is tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide.
What is the SMILES notation for tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide?
The canonical SMILES for tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide is CN(C)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)CN1CCNCC1.
What is the InChIKey of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide?
The InChIKey is HJADGBQPYWQEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3.C8H17N3O/c1-13(2,3)19-12(18)16-8-6-15(7-9-16)10-11(17)14(4)5;1-10(2)8(12)7-11-5-3-9-4-6-11/h6-10H2,1-5H3;9H,3-7H2,1-2H3.
What are the key properties of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide?
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide has a molecular weight of 442.61 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide is sourced from PubChem (CID 158493738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).