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

C34H68ClN9O7 — CID 160958781

IUPACtert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-piperazin-1-ylacetamide
SMILESCC(C)(C)OC(=O)N1CCNCC1.CN(C)C(=O)CCl.CN(C)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)CN1CCNCC1
InChIInChI=1S/C13H25N3O3.C9H18N2O2.C8H17N3O.C4H8ClNO/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;1-10(2)8(12)7-11-5-3-9-4-6-11;1-6(2)4(7)3-5/h6-10H2,1-5H3;10H,4-7H2,1-3H3;9H,3-7H2,1-2H3;3H2,1-2H3
InChIKeySWTAOBYAJCQENG-UHFFFAOYSA-N
MW750.43 g/mol
LogP0.75
Rot. Bonds5

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

tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-piperazin-1-ylacetamide (PubChem CID 160958781) has the molecular formula C34H68ClN9O7 and a molecular weight of 750.43 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide;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;2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-piperazin-1-ylacetamide
PubChem CID160958781
Molecular FormulaC34H68ClN9O7
Molecular Weight750.43 g/mol
Exact Mass749.49
IUPAC Nametert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-piperazin-1-ylacetamide
SMILESCC(C)(C)OC(=O)N1CCNCC1.CN(C)C(=O)CCl.CN(C)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)CN1CCNCC1
InChIInChI=1S/C13H25N3O3.C9H18N2O2.C8H17N3O.C4H8ClNO/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;1-10(2)8(12)7-11-5-3-9-4-6-11;1-6(2)4(7)3-5/h6-10H2,1-5H3;10H,4-7H2,1-3H3;9H,3-7H2,1-2H3;3H2,1-2H3
InChIKeySWTAOBYAJCQENG-UHFFFAOYSA-N
XLogP0.75
TPSA150.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.43
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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
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
2-[(2-chloroacetyl)-prop-2-ynylamino]-N-[(2-methylpropan-2-yl)oxy]acetamide;ethyl 4-[2-[[2-(hydroxyamino)-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]piperazine-1-carboxylate;ethyl 4-[2-[[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]piperazine-1-carboxylate;ethyl piperazine-1-carboxylate;molecular hydrogen
CID 158876491
2-[(2-chloroacetyl)-prop-2-ynylamino]-N-[(2-methylpropan-2-yl)oxy]acetamide;ethyl 4-[2-[[2-(hydroxyamino)-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]piperazine-1-carboxylate;ethyl 4-[2-[[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]piperazine-1-carboxylate;ethyl piperazine-1-carboxylate;methane;molecular hydrogen
CID 159155471
Tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one
CID 159169364
tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 159222511
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide
CID 160380500
Tert-butyl 3-oxopiperazine-1-carboxylate;tert-butyl 3-oxo-4-propylpiperazine-1-carboxylate;1-propylpiperazin-2-one
CID 160701019
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide
CID 160861592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide;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;2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-piperazin-1-ylacetamide (CID 160958781) is tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide;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;2-chloro-N,N-dimethylacetamide;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;2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-piperazin-1-ylacetamide is CC(C)(C)OC(=O)N1CCNCC1.CN(C)C(=O)CCl.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;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-piperazin-1-ylacetamide?
The InChIKey is SWTAOBYAJCQENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3.C9H18N2O2.C8H17N3O.C4H8ClNO/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;1-10(2)8(12)7-11-5-3-9-4-6-11;1-6(2)4(7)3-5/h6-10H2,1-5H3;10H,4-7H2,1-3H3;9H,3-7H2,1-2H3;3H2,1-2H3.
What are the key properties of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-piperazin-1-ylacetamide?
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-piperazin-1-ylacetamide has a molecular weight of 750.43 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 11 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;2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-piperazin-1-ylacetamide is sourced from PubChem (CID 160958781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).