N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide

C26H38N2O2 — CID 4675666

IUPACN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide
SMILESCC(C)(C)c1cc(C=NNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H38N2O2/c1-24(2,3)20-10-19(11-21(22(20)29)25(4,5)6)15-27-28-23(30)26-12-16-7-17(13-26)9-18(8-16)14-26/h10-11,15-18,29H,7-9,12-14H2,1-6H3,(H,28,30)
InChIKeyAMCOCGRSWDDJAZ-UHFFFAOYSA-N
MW410.60 g/mol
LogP5.65
Rot. Bonds3

About N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide (PubChem CID 4675666) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide
PubChem CID4675666
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide
SMILESCC(C)(C)c1cc(C=NNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H38N2O2/c1-24(2,3)20-10-19(11-21(22(20)29)25(4,5)6)15-27-28-23(30)26-12-16-7-17(13-26)9-18(8-16)14-26/h10-11,15-18,29H,7-9,12-14H2,1-6H3,(H,28,30)
InChIKeyAMCOCGRSWDDJAZ-UHFFFAOYSA-N
XLogP5.65
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(benzylideneamino)adamantane-1-carboxamide
CID 2837531
3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 135437571
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 136789428
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 136794022
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-thiomorpholin-4-ium-4-ylacetamide
CID 135852090
2,6-ditert-butyl-4-[(E)-(methylhydrazinylidene)methyl]phenol;methane
CID 172972510
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 136786095
4-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
CID 136767804
3,5-dimethyl-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]adamantane-1-carboxamide
CID 110510606
1-N,3-N-bis[(E)-(4-bromophenyl)methylideneamino]adamantane-1,3-dicarboxamide
CID 170444825
N-[(4-hydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 171134360
2,6-ditert-butyl-4-[(Z)-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135909999

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide?
The IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide (CID 4675666) is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide is CC(C)(C)c1cc(C=NNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide?
The InChIKey is AMCOCGRSWDDJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-24(2,3)20-10-19(11-21(22(20)29)25(4,5)6)15-27-28-23(30)26-12-16-7-17(13-26)9-18(8-16)14-26/h10-11,15-18,29H,7-9,12-14H2,1-6H3,(H,28,30).
What are the key properties of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide?
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide has a molecular weight of 410.60 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 4675666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).