tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate

C25H39N5O4 — CID 70059915

IUPACtert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)NN=Cc1ccc(N2CCN(C3CCN(CC(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C25H39N5O4/c1-5-33-24(32)27-26-18-20-6-8-21(9-7-20)29-14-16-30(17-15-29)22-10-12-28(13-11-22)19-23(31)34-25(2,3)4/h6-9,18,22H,5,10-17,19H2,1-4H3,(H,27,32)
InChIKeyAFIJYOJQCBMKRJ-UHFFFAOYSA-N
MW473.62 g/mol
LogP2.69
Rot. Bonds7

About tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate

tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate (PubChem CID 70059915) has the molecular formula C25H39N5O4 and a molecular weight of 473.62 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate
PubChem CID70059915
Molecular FormulaC25H39N5O4
Molecular Weight473.62 g/mol
Exact Mass473.30
IUPAC Nametert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)NN=Cc1ccc(N2CCN(C3CCN(CC(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C25H39N5O4/c1-5-33-24(32)27-26-18-20-6-8-21(9-7-20)29-14-16-30(17-15-29)22-10-12-28(13-11-22)19-23(31)34-25(2,3)4/h6-9,18,22H,5,10-17,19H2,1-4H3,(H,27,32)
InChIKeyAFIJYOJQCBMKRJ-UHFFFAOYSA-N
XLogP2.69
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate with MolForge

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Related Compounds

N'-[4-(dipropylamino)benzylidene]-2-(4-morpholinyl)acetohydrazide
CID 6894997
2-anilino-N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]acetamide
CID 9714334
Tert-butyl 2-[4-[4-(4-methanehydrazonoyl-2-methylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 70059344
Ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 70059882
Tert-butyl 2-[4-[4-(4-methanehydrazonoylphenyl)-2-methylpiperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 70060627
Tert-butyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-methylpiperidin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate
CID 88129531
tert-butyl 2-[1-benzyl-4-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]piperazin-1-yl]piperidin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate
CID 141563556
[2-[4-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate
CID 141563558
[2-[4-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-2-methylpiperazin-1-yl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate
CID 141563564
tert-butyl 2-[1-benzyl-4-[4-[4-[(Z)-hydrazinylidenemethyl]phenyl]piperazin-1-yl]piperidin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate
CID 141563566
tert-butyl 2-[4-[4-[4-[(Z)-hydrazinylidenemethyl]phenyl]piperazin-1-yl]-1-methylpiperidin-1-ium-1-yl]acetate;2,2,2-trifluoroacetate
CID 141563571
[2-[4-[4-[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetyl] 2,2,2-trifluoroacetate
CID 141563573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate (CID 70059915) is tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate is CCOC(=O)NN=Cc1ccc(N2CCN(C3CCN(CC(=O)OC(C)(C)C)CC3)CC2)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate?
The InChIKey is AFIJYOJQCBMKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O4/c1-5-33-24(32)27-26-18-20-6-8-21(9-7-20)29-14-16-30(17-15-29)22-10-12-28(13-11-22)19-23(31)34-25(2,3)4/h6-9,18,22H,5,10-17,19H2,1-4H3,(H,27,32).
What are the key properties of tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate?
tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate has a molecular weight of 473.62 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl]piperazin-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 70059915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).