2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

C21H28N2O3 — CID 135816260

IUPAC2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/C21H28N2O3/c1-2-26-19-8-14(3-4-18(19)24)13-22-23-20(25)12-21-9-15-5-16(10-21)7-17(6-15)11-21/h3-4,8,13,15-17,24H,2,5-7,9-12H2,1H3,(H,23,25)/b22-13+
InChIKeyQNMXJPVWLOTJRE-LPYMAVHISA-N
MW356.47 g/mol
LogP3.85
Rot. Bonds6

About 2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135816260) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135816260
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1O
InChIInChI=1S/C21H28N2O3/c1-2-26-19-8-14(3-4-18(19)24)13-22-23-20(25)12-21-9-15-5-16(10-21)7-17(6-15)11-21/h3-4,8,13,15-17,24H,2,5-7,9-12H2,1H3,(H,23,25)/b22-13+
InChIKeyQNMXJPVWLOTJRE-LPYMAVHISA-N
XLogP3.85
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135816259
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926
[(Z)-[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylideneamino]urea
CID 8971861
2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide
CID 9122728
2-(cyclohexylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137094323
[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 135422189
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]undecanamide
CID 135684070
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]tetradecanamide
CID 136676038
N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3883682
2-(1-adamantyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6006199
N-[2-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925054

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (CID 135816260) is 2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is CCOc1cc(/C=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1O.
What is the InChIKey of 2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is QNMXJPVWLOTJRE-LPYMAVHISA-N. The full InChI is InChI=1S/C21H28N2O3/c1-2-26-19-8-14(3-4-18(19)24)13-22-23-20(25)12-21-9-15-5-16(10-21)7-17(6-15)11-21/h3-4,8,13,15-17,24H,2,5-7,9-12H2,1H3,(H,23,25)/b22-13+.
What are the key properties of 2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 356.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135816260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).