2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide

C27H37N3O2 — CID 123218866

About 2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide

2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide (PubChem CID 123218866) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide
• PubChem CID: 123218866
• Molecular Formula: C27H37N3O2
• Molecular Weight: 435.61 g/mol
• Exact Mass: 435.29
• IUPAC Name: 2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide
• SMILES: CCN(CC)c1ccc2cc(C=C(C#N)C(=O)NC(C)(C)CCOC(C)(C)C)ccc2c1
• InChI: InChI=1S/C27H37N3O2/c1-8-30(9-2)24-13-12-21-16-20(10-11-22(21)18-24)17-23(19-28)25(31)29-27(6,7)14-15-32-26(3,4)5/h10-13,16-18H,8-9,14-15H2,1-7H3,(H,29,31)
• InChIKey: SEIXJDOJAQRSOB-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.61
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide?

The IUPAC name of 2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide (CID 123218866) is 2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide?

The canonical SMILES for 2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide is CCN(CC)c1ccc2cc(C=C(C#N)C(=O)NC(C)(C)CCOC(C)(C)C)ccc2c1.

What is the InChIKey of 2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide?

The InChIKey is SEIXJDOJAQRSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-8-30(9-2)24-13-12-21-16-20(10-11-22(21)18-24)17-23(19-28)25(31)29-27(6,7)14-15-32-26(3,4)5/h10-13,16-18H,8-9,14-15H2,1-7H3,(H,29,31).

What are the key properties of 2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide?

2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide has a molecular weight of 435.61 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-2-enamide is sourced from PubChem (CID 123218866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).