1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea

C24H30ClN3O3 — CID 42724357

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea (PubChem CID 42724357) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea
• PubChem CID: 42724357
• Molecular Formula: C24H30ClN3O3
• Molecular Weight: 443.98 g/mol
• Exact Mass: 443.20
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea
• SMILES: CC1CCCCN1CCCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C24H30ClN3O3/c1-18-5-2-3-12-27(18)13-4-14-28(24(29)26-21-9-7-20(25)8-10-21)16-19-6-11-22-23(15-19)31-17-30-22/h6-11,15,18H,2-5,12-14,16-17H2,1H3,(H,26,29)
• InChIKey: MDSCXNMTGLYUQC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.98
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea (CID 42724357) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea is CC1CCCCN1CCCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea?

The InChIKey is MDSCXNMTGLYUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-18-5-2-3-12-27(18)13-4-14-28(24(29)26-21-9-7-20(25)8-10-21)16-19-6-11-22-23(15-19)31-17-30-22/h6-11,15,18H,2-5,12-14,16-17H2,1H3,(H,26,29).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea?

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea has a molecular weight of 443.98 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 42724357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).