tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate

C35H49N3O4 — CID 88856087

IUPACtert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate
SMILESC/C=C/CC(CCCN1CCN(C(=O)OC(C)(C)C)CC1)(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H49N3O4/c1-8-9-21-35(31(39)41-33(2,3)4,36-30(28-17-12-10-13-18-28)29-19-14-11-15-20-29)22-16-23-37-24-26-38(27-25-37)32(40)42-34(5,6)7/h8-15,17-20H,16,21-27H2,1-7H3/b9-8+
InChIKeyRZLNTXPXXBADDI-CMDGGOBGSA-N
MW575.79 g/mol
LogP6.90
Rot. Bonds10

About tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate (PubChem CID 88856087) has the molecular formula C35H49N3O4 and a molecular weight of 575.79 g/mol. Its IUPAC name is tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate
PubChem CID88856087
Molecular FormulaC35H49N3O4
Molecular Weight575.79 g/mol
Exact Mass575.37
IUPAC Nametert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate
SMILESC/C=C/CC(CCCN1CCN(C(=O)OC(C)(C)C)CC1)(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C35H49N3O4/c1-8-9-21-35(31(39)41-33(2,3)4,36-30(28-17-12-10-13-18-28)29-19-14-11-15-20-29)22-16-23-37-24-26-38(27-25-37)32(40)42-34(5,6)7/h8-15,17-20H,16,21-27H2,1-7H3/b9-8+
InChIKeyRZLNTXPXXBADDI-CMDGGOBGSA-N
XLogP6.90
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(benzhydrylideneamino)-2-propylhex-4-enoate
CID 174708236
tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
CID 55866663
tert-butyl 4-(4-phenylbut-3-enyl)piperazine-1-carboxylate
CID 77144706
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110927390
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
CID 134129754
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate (CID 88856087) is tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate is C/C=C/CC(CCCN1CCN(C(=O)OC(C)(C)C)CC1)(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate?
The InChIKey is RZLNTXPXXBADDI-CMDGGOBGSA-N. The full InChI is InChI=1S/C35H49N3O4/c1-8-9-21-35(31(39)41-33(2,3)4,36-30(28-17-12-10-13-18-28)29-19-14-11-15-20-29)22-16-23-37-24-26-38(27-25-37)32(40)42-34(5,6)7/h8-15,17-20H,16,21-27H2,1-7H3/b9-8+.
What are the key properties of tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate has a molecular weight of 575.79 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-4-(benzhydrylideneamino)-4-[(2-methylpropan-2-yl)oxycarbonyl]oct-6-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 88856087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).