4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C36H43N5O3 — CID 11852574

IUPAC4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCN1CCC(Oc2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C36H43N5O3/c1-7-41-21-19-29(20-22-41)44-28-17-15-27(16-18-28)37-33-35(43)40(6)23-32(38-33)30-9-8-10-31(24(30)2)39-34(42)25-11-13-26(14-12-25)36(3,4)5/h8-18,23,29H,7,19-22H2,1-6H3,(H,37,38)(H,39,42)
InChIKeyLOWCWXYTIKDQEK-UHFFFAOYSA-N
MW593.77 g/mol
LogP6.91
Rot. Bonds8

About 4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 11852574) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID11852574
Molecular FormulaC36H43N5O3
Molecular Weight593.77 g/mol
Exact Mass593.34
IUPAC Name4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCCN1CCC(Oc2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C36H43N5O3/c1-7-41-21-19-29(20-22-41)44-28-17-15-27(16-18-28)37-33-35(43)40(6)23-32(38-33)30-9-8-10-31(24(30)2)39-34(42)25-11-13-26(14-12-25)36(3,4)5/h8-18,23,29H,7,19-22H2,1-6H3,(H,37,38)(H,39,42)
InChIKeyLOWCWXYTIKDQEK-UHFFFAOYSA-N
XLogP6.91
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 11852574) is 4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is CCN1CCC(Oc2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1.
What is the InChIKey of 4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is LOWCWXYTIKDQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-7-41-21-19-29(20-22-41)44-28-17-15-27(16-18-28)37-33-35(43)40(6)23-32(38-33)30-9-8-10-31(24(30)2)39-34(42)25-11-13-26(14-12-25)36(3,4)5/h8-18,23,29H,7,19-22H2,1-6H3,(H,37,38)(H,39,42).
What are the key properties of 4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 593.77 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[6-[4-(1-ethylpiperidin-4-yl)oxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 11852574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).