2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide

C23H28N4O4 — CID 123343494

About 2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide

2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide (PubChem CID 123343494) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide
• PubChem CID: 123343494
• Molecular Formula: C23H28N4O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: 2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide
• SMILES: N#CC(=Cc1ccc2cc(NCCN3CCOCC3)ccc2c1)C(=O)NCC(O)CO
• InChI: InChI=1S/C23H28N4O4/c24-14-20(23(30)26-15-22(29)16-28)12-17-1-2-19-13-21(4-3-18(19)11-17)25-5-6-27-7-9-31-10-8-27/h1-4,11-13,22,25,28-29H,5-10,15-16H2,(H,26,30)
• InChIKey: WTOCPEHPBWDUKM-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 117.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide (CID 123343494) is 2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide is N#CC(=Cc1ccc2cc(NCCN3CCOCC3)ccc2c1)C(=O)NCC(O)CO.

What is the InChIKey of 2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide?

The InChIKey is WTOCPEHPBWDUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c24-14-20(23(30)26-15-22(29)16-28)12-17-1-2-19-13-21(4-3-18(19)11-17)25-5-6-27-7-9-31-10-8-27/h1-4,11-13,22,25,28-29H,5-10,15-16H2,(H,26,30).

What are the key properties of 2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide?

2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide has a molecular weight of 424.50 g/mol, XLogP of 0.96, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(2,3-dihydroxypropyl)-3-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]prop-2-enamide is sourced from PubChem (CID 123343494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).