N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide

C27H32N4O — CID 135722741

IUPACN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide
SMILESCC(C)(C)c1cc(/C=N/N/C(=N/c2ccccc2)c2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H32N4O/c1-26(2,3)21-16-19(17-22(24(21)32)27(4,5)6)18-29-31-25(23-14-10-11-15-28-23)30-20-12-8-7-9-13-20/h7-18,32H,1-6H3,(H,30,31)/b29-18+
InChIKeyMCQMZBZOQRAQSD-RDRPBHBLSA-N
MW428.58 g/mol
LogP6.08
Rot. Bonds4

About N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide

N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide (PubChem CID 135722741) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide.

Molecular Properties

Compound NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide
PubChem CID135722741
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide
SMILESCC(C)(C)c1cc(/C=N/N/C(=N/c2ccccc2)c2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H32N4O/c1-26(2,3)21-16-19(17-22(24(21)32)27(4,5)6)18-29-31-25(23-14-10-11-15-28-23)30-20-12-8-7-9-13-20/h7-18,32H,1-6H3,(H,30,31)/b29-18+
InChIKeyMCQMZBZOQRAQSD-RDRPBHBLSA-N
XLogP6.08
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.08
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide
CID 135422495
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide
CID 135683256
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide
CID 135602509
N-[(2,4-dichlorophenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide
CID 4264071
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 136794022
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 136786095
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide
CID 3412202
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N'-(4-ethoxyphenyl)pyridine-2-carboximidamide
CID 5229220
N'-(4-ethoxyphenyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]pyridine-2-carboximidamide
CID 135602458
N-[(Z)-(2-methoxy-5-nitrophenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide
CID 6032239
N'-(4-ethoxyphenyl)-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]pyridine-2-carboximidamide
CID 6307814
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide
CID 5229987

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide?
The IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide (CID 135722741) is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide.
What is the SMILES notation for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide?
The canonical SMILES for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide is CC(C)(C)c1cc(/C=N/N/C(=N/c2ccccc2)c2ccccn2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide?
The InChIKey is MCQMZBZOQRAQSD-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H32N4O/c1-26(2,3)21-16-19(17-22(24(21)32)27(4,5)6)18-29-31-25(23-14-10-11-15-28-23)30-20-12-8-7-9-13-20/h7-18,32H,1-6H3,(H,30,31)/b29-18+.
What are the key properties of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide?
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide has a molecular weight of 428.58 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide is sourced from PubChem (CID 135722741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).