3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

C36H48N4O4 — CID 170243729

About 3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 170243729) has the molecular formula C36H48N4O4 and a molecular weight of 600.80 g/mol. Its IUPAC name is 3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• PubChem CID: 170243729
• Molecular Formula: C36H48N4O4
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.37
• IUPAC Name: 3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• SMILES: CCN(C(=O)C(C)(C)CC)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)N(C)Cc2c(C)cc(C)[nH]c2=O)c1C
• InChI: InChI=1S/C36H48N4O4/c1-9-36(6,7)35(43)40(10-2)32-21-29(28-13-11-27(12-14-28)22-39-15-17-44-18-16-39)20-30(26(32)5)34(42)38(8)23-31-24(3)19-25(4)37-33(31)41/h11-14,19-21H,9-10,15-18,22-23H2,1-8H3,(H,37,41)
• InChIKey: JOCHKEWERCEZGJ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.80
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The IUPAC name of 3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 170243729) is 3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The canonical SMILES for 3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is CCN(C(=O)C(C)(C)CC)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)N(C)Cc2c(C)cc(C)[nH]c2=O)c1C.

What is the InChIKey of 3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The InChIKey is JOCHKEWERCEZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O4/c1-9-36(6,7)35(43)40(10-2)32-21-29(28-13-11-27(12-14-28)22-39-15-17-44-18-16-39)20-30(26(32)5)34(42)38(8)23-31-24(3)19-25(4)37-33(31)41/h11-14,19-21H,9-10,15-18,22-23H2,1-8H3,(H,37,41).

What are the key properties of 3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 600.80 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-dimethylbutanoyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-N,2-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 170243729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).