3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea

C24H29ClN4O2 — CID 5062079

About 3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea

3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 5062079) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• PubChem CID: 5062079
• Molecular Formula: C24H29ClN4O2
• Molecular Weight: 440.98 g/mol
• Exact Mass: 440.20
• IUPAC Name: 3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• SMILES: Cc1cc2cc(CN(CCCN(C)C)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C24H29ClN4O2/c1-16-12-18-14-19(23(30)26-22(18)13-17(16)2)15-29(11-7-10-28(3)4)24(31)27-21-9-6-5-8-20(21)25/h5-6,8-9,12-14H,7,10-11,15H2,1-4H3,(H,26,30)(H,27,31)
• InChIKey: LAVIOHSWZMTHTB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.98
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The IUPAC name of 3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 5062079) is 3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

What is the SMILES notation for 3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The canonical SMILES for 3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea is Cc1cc2cc(CN(CCCN(C)C)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1C.

What is the InChIKey of 3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The InChIKey is LAVIOHSWZMTHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c1-16-12-18-14-19(23(30)26-22(18)13-17(16)2)15-29(11-7-10-28(3)4)24(31)27-21-9-6-5-8-20(21)25/h5-6,8-9,12-14H,7,10-11,15H2,1-4H3,(H,26,30)(H,27,31).

What are the key properties of 3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 440.98 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 5062079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).