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

C38H77N11O7 — CID 157211596

IUPACtert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide)
SMILESCC(C)(C)OC(=O)N1CCNCC1.CN(C)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)CN1CCNCC1.CN(C)C(=O)CN1CCNCC1
InChIInChI=1S/C13H25N3O3.C9H18N2O2.2C8H17N3O/c1-13(2,3)19-12(18)16-8-6-15(7-9-16)10-11(17)14(4)5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;2*1-10(2)8(12)7-11-5-3-9-4-6-11/h6-10H2,1-5H3;10H,4-7H2,1-3H3;2*9H,3-7H2,1-2H3
InChIKeyARYJDBYJEPVNKS-UHFFFAOYSA-N
MW800.10 g/mol
LogP-0.59
Rot. Bonds6

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

tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide) (PubChem CID 157211596) has the molecular formula C38H77N11O7 and a molecular weight of 800.10 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide).

Molecular Properties

Compound Nametert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide)
PubChem CID157211596
Molecular FormulaC38H77N11O7
Molecular Weight800.10 g/mol
Exact Mass799.60
IUPAC Nametert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide)
SMILESCC(C)(C)OC(=O)N1CCNCC1.CN(C)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)CN1CCNCC1.CN(C)C(=O)CN1CCNCC1
InChIInChI=1S/C13H25N3O3.C9H18N2O2.2C8H17N3O/c1-13(2,3)19-12(18)16-8-6-15(7-9-16)10-11(17)14(4)5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;2*1-10(2)8(12)7-11-5-3-9-4-6-11/h6-10H2,1-5H3;10H,4-7H2,1-3H3;2*9H,3-7H2,1-2H3
InChIKeyARYJDBYJEPVNKS-UHFFFAOYSA-N
XLogP-0.59
TPSA165.82 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.10
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[2-[4-[2-[(2-aminoacetyl)amino]acetyl]piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 58734979
methane;tetrakis(N-methyl-2-(4-methylpiperazin-1-yl)acetamide)
CID 157327640
tert-butyl 4-methylpiperazine-1-carboxylate;2-methoxy-N-methylethanamine;4-methylmorpholine;1-methylpiperazine;1-(4-methylpiperazin-1-yl)ethanone
CID 157527202
Tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuteriopiperazine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuteriopiperazine-1-carboxylate
CID 157537237
tert-butyl N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]carbamate;tert-butyl N-(2-piperidin-1-ylethyl)carbamate;carbanide;2-(1-methylpiperidin-1-ium-1-yl)ethanamine;2-piperidin-1-ylethanamine;iodide
CID 157775029
Tert-butyl 4-[2-(dimethylamino)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-piperazin-1-ylethanone;hydrochloride
CID 157784173
tert-butyl N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-butyl-4-methylpiperazine;1-methylpiperazine
CID 158090001
Bis(tert-butyl 4-but-2-ynyl-3-oxopiperazine-1-carboxylate);tert-butyl 3-oxopiperazine-1-carboxylate
CID 158096506
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide
CID 158493738
1-Tert-butyl-4-methylpiperazine;1-tert-butylpiperazine;2-(dimethylamino)-1-(4-propan-2-ylpiperazin-1-yl)ethanone;1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 158685661
Tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one
CID 158694915
Tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate;methane;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;piperazin-2-one;4-(2-piperazin-1-ylacetyl)piperazin-2-one
CID 158698652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide)?
The IUPAC name of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide) (CID 157211596) is tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide).
What is the SMILES notation for tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide)?
The canonical SMILES for tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide) is CC(C)(C)OC(=O)N1CCNCC1.CN(C)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)CN1CCNCC1.CN(C)C(=O)CN1CCNCC1.
What is the InChIKey of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide)?
The InChIKey is ARYJDBYJEPVNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3.C9H18N2O2.2C8H17N3O/c1-13(2,3)19-12(18)16-8-6-15(7-9-16)10-11(17)14(4)5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;2*1-10(2)8(12)7-11-5-3-9-4-6-11/h6-10H2,1-5H3;10H,4-7H2,1-3H3;2*9H,3-7H2,1-2H3.
What are the key properties of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide)?
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide) has a molecular weight of 800.10 g/mol, XLogP of -0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;bis(N,N-dimethyl-2-piperazin-1-ylacetamide) is sourced from PubChem (CID 157211596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).