2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C29H40N2O3 — CID 158980637

About 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 158980637) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
• PubChem CID: 158980637
• Molecular Formula: C29H40N2O3
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.30
• IUPAC Name: 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
• SMILES: CCN(c1cc(C2CN(C)C2)cc(C(=O)CCC2=C(C)C=C(C)CC2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C29H40N2O3/c1-6-31(24-9-11-34-12-10-24)27-16-22(23-17-30(5)18-23)15-26(21(27)4)28(32)8-7-25-20(3)13-19(2)14-29(25)33/h13,15-16,23-24H,6-12,14,17-18H2,1-5H3
• InChIKey: JOYMKRYEAFSRCK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?

The IUPAC name of 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 158980637) is 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

What is the SMILES notation for 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?

The canonical SMILES for 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CCN(c1cc(C2CN(C)C2)cc(C(=O)CCC2=C(C)C=C(C)CC2=O)c1C)C1CCOCC1.

What is the InChIKey of 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?

The InChIKey is JOYMKRYEAFSRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-6-31(24-9-11-34-12-10-24)27-16-22(23-17-30(5)18-23)15-26(21(27)4)28(32)8-7-25-20(3)13-19(2)14-29(25)33/h13,15-16,23-24H,6-12,14,17-18H2,1-5H3.

What are the key properties of 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?

2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 464.65 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(1-methylazetidin-3-yl)phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 158980637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).