tert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene

C53H87N5O8 — CID 91287534

IUPACtert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene
SMILESC=C.C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1(C)C.CC(C)(C)OC(=O)C(=O)OC(C)(C)C.CC1CNC(C)(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H41N3O2.C12H24N2O2.C10H18O4.C2H4/c1-8-18-31-20-22(4)32(21-29(31,5)6)27(25-12-11-13-26(19-25)34-7)23-14-16-24(17-15-23)28(33)30(9-2)10-3;1-9-7-13-12(5,6)8-14(9)10(15)16-11(2,3)4;1-9(2,3)13-7(11)8(12)14-10(4,5)6;1-2/h8,11-17,19,22,27H,1,9-10,18,20-21H2,2-7H3;9,13H,7-8H2,1-6H3;1-6H3;1-2H2
InChIKeyWSVHWKDYKYXAOH-UHFFFAOYSA-N
MW922.31 g/mol
LogP9.70
Rot. Bonds9

About tert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene

tert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene (PubChem CID 91287534) has the molecular formula C53H87N5O8 and a molecular weight of 922.31 g/mol. Its IUPAC name is tert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene.

Molecular Properties

Compound Nametert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene
PubChem CID91287534
Molecular FormulaC53H87N5O8
Molecular Weight922.31 g/mol
Exact Mass921.66
IUPAC Nametert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene
SMILESC=C.C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1(C)C.CC(C)(C)OC(=O)C(=O)OC(C)(C)C.CC1CNC(C)(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H41N3O2.C12H24N2O2.C10H18O4.C2H4/c1-8-18-31-20-22(4)32(21-29(31,5)6)27(25-12-11-13-26(19-25)34-7)23-14-16-24(17-15-23)28(33)30(9-2)10-3;1-9-7-13-12(5,6)8-14(9)10(15)16-11(2,3)4;1-9(2,3)13-7(11)8(12)14-10(4,5)6;1-2/h8,11-17,19,22,27H,1,9-10,18,20-21H2,2-7H3;9,13H,7-8H2,1-6H3;1-6H3;1-2H2
InChIKeyWSVHWKDYKYXAOH-UHFFFAOYSA-N
XLogP9.70
TPSA130.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.31
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene?
The IUPAC name of tert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene (CID 91287534) is tert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene.
What is the SMILES notation for tert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene?
The canonical SMILES for tert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene is C=C.C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1(C)C.CC(C)(C)OC(=O)C(=O)OC(C)(C)C.CC1CNC(C)(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene?
The InChIKey is WSVHWKDYKYXAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O2.C12H24N2O2.C10H18O4.C2H4/c1-8-18-31-20-22(4)32(21-29(31,5)6)27(25-12-11-13-26(19-25)34-7)23-14-16-24(17-15-23)28(33)30(9-2)10-3;1-9-7-13-12(5,6)8-14(9)10(15)16-11(2,3)4;1-9(2,3)13-7(11)8(12)14-10(4,5)6;1-2/h8,11-17,19,22,27H,1,9-10,18,20-21H2,2-7H3;9,13H,7-8H2,1-6H3;1-6H3;1-2H2.
What are the key properties of tert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene?
tert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene has a molecular weight of 922.31 g/mol, XLogP of 9.70, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5,5-trimethylpiperazine-1-carboxylate;ditert-butyl oxalate;N,N-diethyl-4-[(3-methoxyphenyl)-(2,5,5-trimethyl-4-prop-2-enylpiperazin-1-yl)methyl]benzamide;ethene is sourced from PubChem (CID 91287534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).