2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide

C22H29N3O4 — CID 9474937

IUPAC2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide
SMILESCOc1ccc(/C=N\OCC(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29N3O4/c1-28-19-4-2-15(3-5-19)13-23-29-14-21(27)25-24-20(26)12-22-9-16-6-17(10-22)8-18(7-16)11-22/h2-5,13,16-18H,6-12,14H2,1H3,(H,24,26)(H,25,27)/b23-13-
InChIKeyILAPTOIUNMEAPB-QRVIBDJDSA-N
MW399.49 g/mol
LogP2.80
Rot. Bonds7

About 2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide

2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide (PubChem CID 9474937) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide.

Molecular Properties

Compound Name2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide
PubChem CID9474937
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide
SMILESCOc1ccc(/C=N\OCC(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H29N3O4/c1-28-19-4-2-15(3-5-19)13-23-29-14-21(27)25-24-20(26)12-22-9-16-6-17(10-22)8-18(7-16)11-22/h2-5,13,16-18H,6-12,14H2,1H3,(H,24,26)(H,25,27)/b23-13-
InChIKeyILAPTOIUNMEAPB-QRVIBDJDSA-N
XLogP2.80
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705203
2-[(Z)-(4-methoxyphenyl)methylideneamino]oxy-N',N'-dimethylacetohydrazide
CID 9163888
2-(1-adamantyl)-N'-[2-(4-ethoxyphenoxy)acetyl]acetohydrazide
CID 9475144
N'-[2-(1-adamantyl)acetyl]-3,5-dimethoxybenzohydrazide
CID 7742291
N'-[2-(3-hydroxy-1-adamantyl)acetyl]-2-(4-methoxyphenyl)acetohydrazide
CID 24553914
2-(1,3-dioxoisoindol-2-yl)-N'-[2-[(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide
CID 71833687
N'-[2-(1-adamantyl)acetyl]-3-(3,5-dimethoxyphenyl)propanehydrazide
CID 9086066
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(Z)-benzylideneamino]oxyacetamide
CID 7644075
N-[(4-methoxyphenyl)methyl]-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705410
N-(2-methoxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetamide
CID 6219592
2-(1-adamantyl)-N'-[2-(4-cyanophenoxy)acetyl]acetohydrazide
CID 7917946
dimethyl (2R)-2-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]cyclopropane-1,1-dicarboxylate
CID 177443571

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide?
The IUPAC name of 2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide (CID 9474937) is 2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide.
What is the SMILES notation for 2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide?
The canonical SMILES for 2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide is COc1ccc(/C=N\OCC(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide?
The InChIKey is ILAPTOIUNMEAPB-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-28-19-4-2-15(3-5-19)13-23-29-14-21(27)25-24-20(26)12-22-9-16-6-17(10-22)8-18(7-16)11-22/h2-5,13,16-18H,6-12,14H2,1H3,(H,24,26)(H,25,27)/b23-13-.
What are the key properties of 2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide?
2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide has a molecular weight of 399.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N'-[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]acetohydrazide is sourced from PubChem (CID 9474937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).