N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide

C22H29N3O3 — CID 135444132

IUPACN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1cc(C(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccc1=O
InChIInChI=1S/C22H29N3O3/c1-21(2,3)16-10-14(11-17(19(16)27)22(4,5)6)12-23-24-20(28)15-8-9-18(26)25(7)13-15/h8-13,27H,1-7H3,(H,24,28)/b23-12+
InChIKeyGCEQTPVULLSFBX-FSJBWODESA-N
MW383.49 g/mol
LogP3.45
Rot. Bonds3

About N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide

N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 135444132) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID135444132
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCn1cc(C(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccc1=O
InChIInChI=1S/C22H29N3O3/c1-21(2,3)16-10-14(11-17(19(16)27)22(4,5)6)12-23-24-20(28)15-8-9-18(26)25(7)13-15/h8-13,27H,1-7H3,(H,24,28)/b23-12+
InChIKeyGCEQTPVULLSFBX-FSJBWODESA-N
XLogP3.45
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide (CID 135444132) is N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide is Cn1cc(C(=O)N/N=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccc1=O.
What is the InChIKey of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is GCEQTPVULLSFBX-FSJBWODESA-N. The full InChI is InChI=1S/C22H29N3O3/c1-21(2,3)16-10-14(11-17(19(16)27)22(4,5)6)12-23-24-20(28)15-8-9-18(26)25(7)13-15/h8-13,27H,1-7H3,(H,24,28)/b23-12+.
What are the key properties of N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide?
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 135444132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).