4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane

C39H52N4O2 — CID 143646137

About 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane

4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane (PubChem CID 143646137) has the molecular formula C39H52N4O2 and a molecular weight of 608.87 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane
• PubChem CID: 143646137
• Molecular Formula: C39H52N4O2
• Molecular Weight: 608.87 g/mol
• Exact Mass: 608.41
• IUPAC Name: 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane
• SMILES: CCCC(CC)CCC.Cc1ccc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)nc1
• InChI: InChI=1S/C30H32N4O2.C9H20/c1-19-10-15-27(31-17-19)32-26-16-22(18-34(6)29(26)36)24-8-7-9-25(20(24)2)33-28(35)21-11-13-23(14-12-21)30(3,4)5;1-4-7-9(6-3)8-5-2/h7-18H,1-6H3,(H,31,32)(H,33,35);9H,4-8H2,1-3H3
• InChIKey: AAVCTRZLEDWPFL-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.87
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane?

The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane (CID 143646137) is 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane.

What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane?

The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane is CCCC(CC)CCC.Cc1ccc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)nc1.

What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane?

The InChIKey is AAVCTRZLEDWPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2.C9H20/c1-19-10-15-27(31-17-19)32-26-16-22(18-34(6)29(26)36)24-8-7-9-25(20(24)2)33-28(35)21-11-13-23(14-12-21)30(3,4)5;1-4-7-9(6-3)8-5-2/h7-18H,1-6H3,(H,31,32)(H,33,35);9H,4-8H2,1-3H3.

What are the key properties of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane?

4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane has a molecular weight of 608.87 g/mol, XLogP of 9.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]benzamide;4-ethylheptane is sourced from PubChem (CID 143646137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).