2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide

C21H26F2N2O3 — CID 9122728

IUPAC2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1OC(F)F
InChIInChI=1S/C21H26F2N2O3/c1-27-17-3-2-13(7-18(17)28-20(22)23)12-24-25-19(26)11-21-8-14-4-15(9-21)6-16(5-14)10-21/h2-3,7,12,14-16,20H,4-6,8-11H2,1H3,(H,25,26)/b24-12-
InChIKeyZOPZSHCHJAAXRA-MSXFZWOLSA-N
MW392.45 g/mol
LogP4.35
Rot. Bonds7

About 2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide

2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide (PubChem CID 9122728) has the molecular formula C21H26F2N2O3 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide
PubChem CID9122728
Molecular FormulaC21H26F2N2O3
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1OC(F)F
InChIInChI=1S/C21H26F2N2O3/c1-27-17-3-2-13(7-18(17)28-20(22)23)12-24-25-19(26)11-21-8-14-4-15(9-21)6-16(5-14)10-21/h2-3,7,12,14-16,20H,4-6,8-11H2,1H3,(H,25,26)/b24-12-
InChIKeyZOPZSHCHJAAXRA-MSXFZWOLSA-N
XLogP4.35
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(1-adamantyl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 9122763
[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]urea
CID 9017274
2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135816260
2-(1-adamantyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135816259
N-cyclopropyl-N'-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]oxamide
CID 9352689
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 9175187
2-(1-adamantyl)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6006199
2-(4-chloro-3-methylphenoxy)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide
CID 9316746
[(Z)-[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylideneamino]urea
CID 8971861
2-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(3,4-dimethoxyphenyl)acetamide
CID 7665174
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]hydroxylamine
CID 76872352

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide (CID 9122728) is 2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide is COc1ccc(/C=N\NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1OC(F)F.
What is the InChIKey of 2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is ZOPZSHCHJAAXRA-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H26F2N2O3/c1-27-17-3-2-13(7-18(17)28-20(22)23)12-24-25-19(26)11-21-8-14-4-15(9-21)6-16(5-14)10-21/h2-3,7,12,14-16,20H,4-6,8-11H2,1H3,(H,25,26)/b24-12-.
What are the key properties of 2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide?
2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 392.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 9122728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).