1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea

C25H31FN4O3 — CID 654411

About 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea

1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 654411) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
• PubChem CID: 654411
• Molecular Formula: C25H31FN4O3
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.24
• IUPAC Name: 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
• SMILES: CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H31FN4O3/c1-4-29(5-2)13-6-14-30(25(32)27-21-9-7-20(26)8-10-21)17-19-15-18-16-22(33-3)11-12-23(18)28-24(19)31/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H,27,32)(H,28,31)
• InChIKey: CBSUNARDJKCTIH-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea?

The IUPAC name of 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 654411) is 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea.

What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea?

The canonical SMILES for 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea is CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1.

What is the InChIKey of 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea?

The InChIKey is CBSUNARDJKCTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-4-29(5-2)13-6-14-30(25(32)27-21-9-7-20(26)8-10-21)17-19-15-18-16-22(33-3)11-12-23(18)28-24(19)31/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H,27,32)(H,28,31).

What are the key properties of 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea?

1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 454.55 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(diethylamino)propyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 654411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).