1-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea

C23H30N4O — CID 50862117

About 1-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea

1-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea (PubChem CID 50862117) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea.

Molecular Properties

• Compound Name: 1-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
• PubChem CID: 50862117
• Molecular Formula: C23H30N4O
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.24
• IUPAC Name: 1-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
• SMILES: CCCN1c2ccc(/C=N/NC(=O)Nc3ccccc3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C23H30N4O/c1-5-13-27-21-12-11-18(14-20(21)17(2)15-23(27,3)4)16-24-26-22(28)25-19-9-7-6-8-10-19/h6-12,14,16-17H,5,13,15H2,1-4H3,(H2,25,26,28)/b24-16+
• InChIKey: OYCLDDSWIHHGDM-LFVJCYFKSA-N
• XLogP: 5.34
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea?

The IUPAC name of 1-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea (CID 50862117) is 1-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea.

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

The canonical SMILES for 1-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea is CCCN1c2ccc(/C=N/NC(=O)Nc3ccccc3)cc2C(C)CC1(C)C.

What is the InChIKey of 1-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea?

The InChIKey is OYCLDDSWIHHGDM-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H30N4O/c1-5-13-27-21-12-11-18(14-20(21)17(2)15-23(27,3)4)16-24-26-22(28)25-19-9-7-6-8-10-19/h6-12,14,16-17H,5,13,15H2,1-4H3,(H2,25,26,28)/b24-16+.

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

1-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea has a molecular weight of 378.52 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-3-[(E)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea is sourced from PubChem (CID 50862117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).