3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea

C23H33N3O2S — CID 42703465

About 3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea

3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 42703465) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea
• PubChem CID: 42703465
• Molecular Formula: C23H33N3O2S
• Molecular Weight: 415.60 g/mol
• Exact Mass: 415.23
• IUPAC Name: 3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea
• SMILES: COc1ccc(NC(=O)N(CCCN2CCCCC2C)Cc2sccc2C)cc1
• InChI: InChI=1S/C23H33N3O2S/c1-18-12-16-29-22(18)17-26(15-6-14-25-13-5-4-7-19(25)2)23(27)24-20-8-10-21(28-3)11-9-20/h8-12,16,19H,4-7,13-15,17H2,1-3H3,(H,24,27)
• InChIKey: LFBLHZBUOCRGNS-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea?

The IUPAC name of 3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea (CID 42703465) is 3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea.

What is the SMILES notation for 3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea?

The canonical SMILES for 3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea is COc1ccc(NC(=O)N(CCCN2CCCCC2C)Cc2sccc2C)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea?

The InChIKey is LFBLHZBUOCRGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-18-12-16-29-22(18)17-26(15-6-14-25-13-5-4-7-19(25)2)23(27)24-20-8-10-21(28-3)11-9-20/h8-12,16,19H,4-7,13-15,17H2,1-3H3,(H,24,27).

What are the key properties of 3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea?

3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 415.60 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]-1-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 42703465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).