N-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C29H30N4O3 — CID 68875518

IUPACN-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(-c2cn(C)c(=O)c(Nc3ccc(O)cc3)n2)cccc1N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H30N4O3/c1-19-23(24-18-32(5)28(36)26(31-24)30-21-14-16-22(34)17-15-21)12-9-13-25(19)33(29(2,3)4)27(35)20-10-7-6-8-11-20/h6-18,34H,1-5H3,(H,30,31)
InChIKeyIDLSOBRUUACLNQ-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.65
Rot. Bonds5

About N-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

N-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 68875518) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID68875518
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC NameN-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(-c2cn(C)c(=O)c(Nc3ccc(O)cc3)n2)cccc1N(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H30N4O3/c1-19-23(24-18-32(5)28(36)26(31-24)30-21-14-16-22(34)17-15-21)12-9-13-25(19)33(29(2,3)4)27(35)20-10-7-6-8-11-20/h6-18,34H,1-5H3,(H,30,31)
InChIKeyIDLSOBRUUACLNQ-UHFFFAOYSA-N
XLogP5.65
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of N-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 68875518) is N-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for N-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for N-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is Cc1c(-c2cn(C)c(=O)c(Nc3ccc(O)cc3)n2)cccc1N(C(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is IDLSOBRUUACLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-19-23(24-18-32(5)28(36)26(31-24)30-21-14-16-22(34)17-15-21)12-9-13-25(19)33(29(2,3)4)27(35)20-10-7-6-8-11-20/h6-18,34H,1-5H3,(H,30,31).
What are the key properties of N-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
N-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 482.58 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 68875518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).