tert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide

C36H53ClN8O10 — CID 162025695

IUPACtert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide
SMILESCC(C)(C)OC(=O)N1CCNCC1.[2H]C([2H])([2H])N(C(=O)CCl)c1ccc([N+](=O)[O-])cc1.[2H]C([2H])([2H])N(C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H26N4O5.C9H9ClN2O3.C9H18N2O2/c1-18(2,3)27-17(24)21-11-9-20(10-12-21)13-16(23)19(4)14-5-7-15(8-6-14)22(25)26;1-11(9(13)6-10)7-2-4-8(5-3-7)12(14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-8H,9-13H2,1-4H3;2-5H,6H2,1H3;10H,4-7H2,1-3H3/i4D3;1D3;
InChIKeyYVILPLPEERITSG-YYAICRKNSA-N
MW799.36 g/mol
LogP4.73
Rot. Bonds9

About tert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide

tert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide (PubChem CID 162025695) has the molecular formula C36H53ClN8O10 and a molecular weight of 799.36 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide
PubChem CID162025695
Molecular FormulaC36H53ClN8O10
Molecular Weight799.36 g/mol
Exact Mass798.39
IUPAC Nametert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide
SMILESCC(C)(C)OC(=O)N1CCNCC1.[2H]C([2H])([2H])N(C(=O)CCl)c1ccc([N+](=O)[O-])cc1.[2H]C([2H])([2H])N(C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H26N4O5.C9H9ClN2O3.C9H18N2O2/c1-18(2,3)27-17(24)21-11-9-20(10-12-21)13-16(23)19(4)14-5-7-15(8-6-14)22(25)26;1-11(9(13)6-10)7-2-4-8(5-3-7)12(14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-8H,9-13H2,1-4H3;2-5H,6H2,1H3;10H,4-7H2,1-3H3/i4D3;1D3;
InChIKeyYVILPLPEERITSG-YYAICRKNSA-N
XLogP4.73
TPSA201.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.36
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride
CID 119906424
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
CID 143596230
tert-butyl 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 169188280
tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
CID 161252415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide?
The IUPAC name of tert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide (CID 162025695) is tert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide.
What is the SMILES notation for tert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide?
The canonical SMILES for tert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide is CC(C)(C)OC(=O)N1CCNCC1.[2H]C([2H])([2H])N(C(=O)CCl)c1ccc([N+](=O)[O-])cc1.[2H]C([2H])([2H])N(C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide?
The InChIKey is YVILPLPEERITSG-YYAICRKNSA-N. The full InChI is InChI=1S/C18H26N4O5.C9H9ClN2O3.C9H18N2O2/c1-18(2,3)27-17(24)21-11-9-20(10-12-21)13-16(23)19(4)14-5-7-15(8-6-14)22(25)26;1-11(9(13)6-10)7-2-4-8(5-3-7)12(14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-8H,9-13H2,1-4H3;2-5H,6H2,1H3;10H,4-7H2,1-3H3/i4D3;1D3;.
What are the key properties of tert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide?
tert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide has a molecular weight of 799.36 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-nitro-N-(trideuteriomethyl)anilino]-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N-(4-nitrophenyl)-N-(trideuteriomethyl)acetamide is sourced from PubChem (CID 162025695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).