1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea

C23H29FN4O2 — CID 50861519

About 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea

1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea (PubChem CID 50861519) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea
• PubChem CID: 50861519
• Molecular Formula: C23H29FN4O2
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.23
• IUPAC Name: 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea
• SMILES: CCN1c2cc(F)c(/C=N/NC(=O)Nc3ccccc3OC)cc2C(C)CC1(C)C
• InChI: InChI=1S/C23H29FN4O2/c1-6-28-20-12-18(24)16(11-17(20)15(2)13-23(28,3)4)14-25-27-22(29)26-19-9-7-8-10-21(19)30-5/h7-12,14-15H,6,13H2,1-5H3,(H2,26,27,29)/b25-14+
• InChIKey: DXCUAAJOKNGXPE-AFUMVMLFSA-N
• XLogP: 5.10
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea?

The IUPAC name of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea (CID 50861519) is 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea.

What is the SMILES notation for 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea?

The canonical SMILES for 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea is CCN1c2cc(F)c(/C=N/NC(=O)Nc3ccccc3OC)cc2C(C)CC1(C)C.

What is the InChIKey of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea?

The InChIKey is DXCUAAJOKNGXPE-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-6-28-20-12-18(24)16(11-17(20)15(2)13-23(28,3)4)14-25-27-22(29)26-19-9-7-8-10-21(19)30-5/h7-12,14-15H,6,13H2,1-5H3,(H2,26,27,29)/b25-14+.

What are the key properties of 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea?

1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea has a molecular weight of 412.51 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 50861519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).