3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate

C21H36N4O5 — CID 159220930

IUPAC3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate
SMILESCOCCOCOc1ccc(C(=O)NN)cc1C12CC3CC(CC(C3)C1)C2.NN.O
InChIInChI=1S/C21H30N2O4.H4N2.H2O/c1-25-4-5-26-13-27-19-3-2-17(20(24)23-22)9-18(19)21-10-14-6-15(11-21)8-16(7-14)12-21;1-2;/h2-3,9,14-16H,4-8,10-13,22H2,1H3,(H,23,24);1-2H2;1H2
InChIKeyDJYJTRUEQLAODH-UHFFFAOYSA-N
MW424.54 g/mol
LogP0.75
Rot. Bonds8

About 3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate

3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate (PubChem CID 159220930) has the molecular formula C21H36N4O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate.

Molecular Properties

Compound Name3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate
PubChem CID159220930
Molecular FormulaC21H36N4O5
Molecular Weight424.54 g/mol
Exact Mass424.27
IUPAC Name3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate
SMILESCOCCOCOc1ccc(C(=O)NN)cc1C12CC3CC(CC(C3)C1)C2.NN.O
InChIInChI=1S/C21H30N2O4.H4N2.H2O/c1-25-4-5-26-13-27-19-3-2-17(20(24)23-22)9-18(19)21-10-14-6-15(11-21)8-16(7-14)12-21;1-2;/h2-3,9,14-16H,4-8,10-13,22H2,1H3,(H,23,24);1-2H2;1H2
InChIKeyDJYJTRUEQLAODH-UHFFFAOYSA-N
XLogP0.75
TPSA166.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]benzamide
CID 57126474
1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone
CID 57060377
(E)-1-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 140637405
[4-[2-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone
CID 131719639
1-[2-(2-methoxyethoxymethoxy)-4-methylphenyl]adamantane
CID 54475408
3-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]prop-1-enyl benzoate
CID 67663589
methyl 6-[3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)phenyl]-1-methylnaphthalene-2-carboxylate
CID 169098452
CID 87929987
CID 87929987
4-[3-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 67584306
3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide
CID 67855044
(2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid
CID 70230604
4-[(E)-3-[5-(1-adamantyl)-4-(2-methoxyethoxymethoxy)-2-propylphenyl]-3-oxoprop-1-enyl]benzoic acid
CID 44561978

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate?
The IUPAC name of 3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate (CID 159220930) is 3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate.
What is the SMILES notation for 3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate?
The canonical SMILES for 3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate is COCCOCOc1ccc(C(=O)NN)cc1C12CC3CC(CC(C3)C1)C2.NN.O.
What is the InChIKey of 3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate?
The InChIKey is DJYJTRUEQLAODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4.H4N2.H2O/c1-25-4-5-26-13-27-19-3-2-17(20(24)23-22)9-18(19)21-10-14-6-15(11-21)8-16(7-14)12-21;1-2;/h2-3,9,14-16H,4-8,10-13,22H2,1H3,(H,23,24);1-2H2;1H2.
What are the key properties of 3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate?
3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate has a molecular weight of 424.54 g/mol, XLogP of 0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate is sourced from PubChem (CID 159220930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).