3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide

C27H37N3O2 — CID 46070500

About 3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide

3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide (PubChem CID 46070500) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide
• PubChem CID: 46070500
• Molecular Formula: C27H37N3O2
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.29
• IUPAC Name: 3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide
• SMILES: Cc1ccc(N2CCCN(Cc3ccc(C(C)C)cc3)C2=O)c(NC(=O)CC(C)(C)C)c1
• InChI: InChI=1S/C27H37N3O2/c1-19(2)22-11-9-21(10-12-22)18-29-14-7-15-30(26(29)32)24-13-8-20(3)16-23(24)28-25(31)17-27(4,5)6/h8-13,16,19H,7,14-15,17-18H2,1-6H3,(H,28,31)
• InChIKey: HUGJXZGYOKYIAF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide?

The IUPAC name of 3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide (CID 46070500) is 3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide.

What is the SMILES notation for 3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide?

The canonical SMILES for 3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide is Cc1ccc(N2CCCN(Cc3ccc(C(C)C)cc3)C2=O)c(NC(=O)CC(C)(C)C)c1.

What is the InChIKey of 3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide?

The InChIKey is HUGJXZGYOKYIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-19(2)22-11-9-21(10-12-22)18-29-14-7-15-30(26(29)32)24-13-8-20(3)16-23(24)28-25(31)17-27(4,5)6/h8-13,16,19H,7,14-15,17-18H2,1-6H3,(H,28,31).

What are the key properties of 3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide?

3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide has a molecular weight of 435.61 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]butanamide is sourced from PubChem (CID 46070500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).