1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea

C21H25N5O2 — CID 173481126

About 1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea

1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (PubChem CID 173481126) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
• PubChem CID: 173481126
• Molecular Formula: C21H25N5O2
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.20
• IUPAC Name: 1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
• SMILES: CC(=O)C(NC(=O)NCCc1ccc2c(n1)NCCC2)=C(N)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-14(27)19(18(22)15-6-3-2-4-7-15)26-21(28)24-13-11-17-10-9-16-8-5-12-23-20(16)25-17/h2-4,6-7,9-10H,5,8,11-13,22H2,1H3,(H,23,25)(H2,24,26,28)
• InChIKey: AZWQBOAXQBZXFD-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 109.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?

The IUPAC name of 1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea (CID 173481126) is 1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea.

What is the SMILES notation for 1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?

The canonical SMILES for 1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is CC(=O)C(NC(=O)NCCc1ccc2c(n1)NCCC2)=C(N)c1ccccc1.

What is the InChIKey of 1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?

The InChIKey is AZWQBOAXQBZXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14(27)19(18(22)15-6-3-2-4-7-15)26-21(28)24-13-11-17-10-9-16-8-5-12-23-20(16)25-17/h2-4,6-7,9-10H,5,8,11-13,22H2,1H3,(H,23,25)(H2,24,26,28).

What are the key properties of 1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea?

1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea has a molecular weight of 379.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-amino-3-oxo-1-phenylbut-1-en-2-yl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea is sourced from PubChem (CID 173481126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).