tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate

C22H31N3O4 — CID 135875950

IUPACtert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
SMILESC=CCc1cccc(/C=N/NC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)c1O
InChIInChI=1S/C22H31N3O4/c1-5-7-17-8-6-9-18(20(17)27)15-23-24-19(26)14-16-10-12-25(13-11-16)21(28)29-22(2,3)4/h5-6,8-9,15-16,27H,1,7,10-14H2,2-4H3,(H,24,26)/b23-15+
InChIKeyOEOTUODTYBEZII-HZHRSRAPSA-N
MW401.51 g/mol
LogP3.61
Rot. Bonds6

About tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 135875950) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID135875950
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
SMILESC=CCc1cccc(/C=N/NC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)c1O
InChIInChI=1S/C22H31N3O4/c1-5-7-17-8-6-9-18(20(17)27)15-23-24-19(26)14-16-10-12-25(13-11-16)21(28)29-22(2,3)4/h5-6,8-9,15-16,27H,1,7,10-14H2,2-4H3,(H,24,26)/b23-15+
InChIKeyOEOTUODTYBEZII-HZHRSRAPSA-N
XLogP3.61
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperidin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875949
2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875957
N'-[(E)-(2-hydroxyphenyl)methylidene]-2-oxopiperidine-3-carbohydrazide
CID 135517147
t-butyl(S,e)-(1-(2-(2-hydroxybenzylidene)hydrazineyl)-4-methyl-1-oxopentan-2-yl)carbamate
CID 155294800
N-[(2-hydroxyphenyl)methylideneamino]-2-oxopiperidine-3-carboxamide
CID 5150269
N'-(3-allyl-2-hydroxybenzylidene)tridecanohydrazide
CID 135541808
methyl 8-[(2E)-2-[(2-hydroxy-5-methylphenyl)methylidene]hydrazinyl]-8-oxooctanoate
CID 135759650
2-(1-benzylpiperidin-4-yl)-N-[(E)-(6-hydroxy-5-prop-2-enylcyclohexa-1,5-dien-3-yn-1-yl)methylideneamino]acetamide
CID 129055340
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]piperazin-1-yl]acetamide
CID 136489381
Tert-butyl 4-[2-[2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate
CID 137035103
2-(4-benzylpiperidin-1-yl)-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137082800
2-(1-benzylpiperidin-4-yl)-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137157080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate (CID 135875950) is tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate is C=CCc1cccc(/C=N/NC(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)c1O.
What is the InChIKey of tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is OEOTUODTYBEZII-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-5-7-17-8-6-9-18(20(17)27)15-23-24-19(26)14-16-10-12-25(13-11-16)21(28)29-22(2,3)4/h5-6,8-9,15-16,27H,1,7,10-14H2,2-4H3,(H,24,26)/b23-15+.
What are the key properties of tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2E)-2-[(2-hydroxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 135875950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).