tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride

C38H66Cl2N8O8 — CID 159738592

IUPACtert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride
SMILESC.C.C.CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1.CCOC(=O)CN=C=O.CCOC(=O)CNC(=O)Nc1ccccc1N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22N4O3.C15H23N3O2.C5H7NO3.3CH4.2ClH/c1-2-22-14(20)11-17-15(21)18-12-5-3-4-6-13(12)19-9-7-16-8-10-19;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-7-5-4-6-12(13)16;1-2-9-5(8)3-6-4-7;;;;;/h3-6,16H,2,7-11H2,1H3,(H2,17,18,21);4-7H,8-11,16H2,1-3H3;2-3H2,1H3;3*1H4;2*1H
InChIKeyPJHBMCJYMIIKCA-UHFFFAOYSA-N
MW833.90 g/mol
LogP5.74
Rot. Bonds9

About tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride

tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride (PubChem CID 159738592) has the molecular formula C38H66Cl2N8O8 and a molecular weight of 833.90 g/mol. Its IUPAC name is tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride
PubChem CID159738592
Molecular FormulaC38H66Cl2N8O8
Molecular Weight833.90 g/mol
Exact Mass832.44
IUPAC Nametert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride
SMILESC.C.C.CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1.CCOC(=O)CN=C=O.CCOC(=O)CNC(=O)Nc1ccccc1N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22N4O3.C15H23N3O2.C5H7NO3.3CH4.2ClH/c1-2-22-14(20)11-17-15(21)18-12-5-3-4-6-13(12)19-9-7-16-8-10-19;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-7-5-4-6-12(13)16;1-2-9-5(8)3-6-4-7;;;;;/h3-6,16H,2,7-11H2,1H3,(H2,17,18,21);4-7H,8-11,16H2,1-3H3;2-3H2,1H3;3*1H4;2*1H
InChIKeyPJHBMCJYMIIKCA-UHFFFAOYSA-N
XLogP5.74
TPSA197.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.90
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate
CID 59648075
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-[2-(ethylsulfonylamino)phenyl]piperazine-1-carboxylate
CID 69410613
methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide
CID 158528785
1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride
CID 159340031
tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate
CID 142156540
tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
CID 161383472
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 170883717
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 166597356

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride?
The IUPAC name of tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride (CID 159738592) is tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride.
What is the SMILES notation for tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride?
The canonical SMILES for tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride is C.C.C.CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1.CCOC(=O)CN=C=O.CCOC(=O)CNC(=O)Nc1ccccc1N1CCNCC1.Cl.Cl.
What is the InChIKey of tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride?
The InChIKey is PJHBMCJYMIIKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.C15H23N3O2.C5H7NO3.3CH4.2ClH/c1-2-22-14(20)11-17-15(21)18-12-5-3-4-6-13(12)19-9-7-16-8-10-19;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-7-5-4-6-12(13)16;1-2-9-5(8)3-6-4-7;;;;;/h3-6,16H,2,7-11H2,1H3,(H2,17,18,21);4-7H,8-11,16H2,1-3H3;2-3H2,1H3;3*1H4;2*1H.
What are the key properties of tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride?
tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride has a molecular weight of 833.90 g/mol, XLogP of 5.74, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate;ethyl 2-isocyanatoacetate;ethyl 2-[(2-piperazin-1-ylphenyl)carbamoylamino]acetate;methane;dihydrochloride is sourced from PubChem (CID 159738592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).