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

C51H91ClN12O15 — CID 159155471

IUPAC2-[(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
SMILESC.C#CCN(CC(=O)NO)C(=O)CN1CCN(C(=O)OCC)CC1.C#CCN(CC(=O)NOC(C)(C)C)C(=O)CCl.C#CCN(CC(=O)NOC(C)(C)C)C(=O)CN1CCN(C(=O)OCC)CC1.CCOC(=O)N1CCNCC1.[H][H].[H][H]
InChIInChI=1S/C18H30N4O5.C14H22N4O5.C11H17ClN2O3.C7H14N2O2.CH4.2H2/c1-6-8-22(13-15(23)19-27-18(3,4)5)16(24)14-20-9-11-21(12-10-20)17(25)26-7-2;1-3-5-18(10-12(19)15-22)13(20)11-16-6-8-17(9-7-16)14(21)23-4-2;1-5-6-14(10(16)7-12)8-9(15)13-17-11(2,3)4;1-2-11-7(10)9-5-3-8-4-6-9;;;/h1H,7-14H2,2-5H3,(H,19,23);1,22H,4-11H2,2H3,(H,15,19);1H,6-8H2,2-4H3,(H,13,15);8H,2-6H2,1H3;1H4;2*1H
InChIKeyKJVHZPIIDVQEKI-UHFFFAOYSA-N
MW1147.81 g/mol
LogP0.51
Rot. Bonds19

About 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

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 (PubChem CID 159155471) has the molecular formula C51H91ClN12O15 and a molecular weight of 1147.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID159155471
Molecular FormulaC51H91ClN12O15
Molecular Weight1147.81 g/mol
Exact Mass1146.64
IUPAC Name2-[(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
SMILESC.C#CCN(CC(=O)NO)C(=O)CN1CCN(C(=O)OCC)CC1.C#CCN(CC(=O)NOC(C)(C)C)C(=O)CCl.C#CCN(CC(=O)NOC(C)(C)C)C(=O)CN1CCN(C(=O)OCC)CC1.CCOC(=O)N1CCNCC1.[H][H].[H][H]
InChIInChI=1S/C18H30N4O5.C14H22N4O5.C11H17ClN2O3.C7H14N2O2.CH4.2H2/c1-6-8-22(13-15(23)19-27-18(3,4)5)16(24)14-20-9-11-21(12-10-20)17(25)26-7-2;1-3-5-18(10-12(19)15-22)13(20)11-16-6-8-17(9-7-16)14(21)23-4-2;1-5-6-14(10(16)7-12)8-9(15)13-17-11(2,3)4;1-2-11-7(10)9-5-3-8-4-6-9;;;/h1H,7-14H2,2-5H3,(H,19,23);1,22H,4-11H2,2H3,(H,15,19);1H,6-8H2,2-4H3,(H,13,15);8H,2-6H2,1H3;1H4;2*1H
InChIKeyKJVHZPIIDVQEKI-UHFFFAOYSA-N
XLogP0.51
TPSA294.05 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.81
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C#CCN(CC(=O)NO)C(=O)CN1CCN(C(=O)OCC)CC1.C#CCN(CC(=O)NOC(C)(C)C)C(=O)CCl.C#CCN(CC(=O)NOC(C)(C)C)C(=O)CN1CCN(C(=O)OCC)CC1.CCOC(=O)N1CCNCC1.[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is KJVHZPIIDVQEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O5.C14H22N4O5.C11H17ClN2O3.C7H14N2O2.CH4.2H2/c1-6-8-22(13-15(23)19-27-18(3,4)5)16(24)14-20-9-11-21(12-10-20)17(25)26-7-2;1-3-5-18(10-12(19)15-22)13(20)11-16-6-8-17(9-7-16)14(21)23-4-2;1-5-6-14(10(16)7-12)8-9(15)13-17-11(2,3)4;1-2-11-7(10)9-5-3-8-4-6-9;;;/h1H,7-14H2,2-5H3,(H,19,23);1,22H,4-11H2,2H3,(H,15,19);1H,6-8H2,2-4H3,(H,13,15);8H,2-6H2,1H3;1H4;2*1H.
What are the key properties of 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?
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 has a molecular weight of 1147.81 g/mol, XLogP of 0.51, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159155471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).