1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one

C25H33NO3 — CID 54513919

About 1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one

1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one (PubChem CID 54513919) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
• PubChem CID: 54513919
• Molecular Formula: C25H33NO3
• Molecular Weight: 395.54 g/mol
• Exact Mass: 395.25
• IUPAC Name: 1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
• SMILES: CNc1ccc(C(=O)C=Cc2c(OC(C)(C)C)ccc(C)c2OC(C)(C)C)cc1
• InChI: InChI=1S/C25H33NO3/c1-17-9-16-22(28-24(2,3)4)20(23(17)29-25(5,6)7)14-15-21(27)18-10-12-19(26-8)13-11-18/h9-16,26H,1-8H3
• InChIKey: YLBKGGFOGVDJAB-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.54
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?

The IUPAC name of 1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one (CID 54513919) is 1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?

The canonical SMILES for 1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one is CNc1ccc(C(=O)C=Cc2c(OC(C)(C)C)ccc(C)c2OC(C)(C)C)cc1.

What is the InChIKey of 1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?

The InChIKey is YLBKGGFOGVDJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-17-9-16-22(28-24(2,3)4)20(23(17)29-25(5,6)7)14-15-21(27)18-10-12-19(26-8)13-11-18/h9-16,26H,1-8H3.

What are the key properties of 1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?

1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one has a molecular weight of 395.54 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(methylamino)phenyl]-3-[3-methyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 54513919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).