1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea

C22H19Cl2N3O3 — CID 42725101

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea (PubChem CID 42725101) has the molecular formula C22H19Cl2N3O3 and a molecular weight of 444.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea
• PubChem CID: 42725101
• Molecular Formula: C22H19Cl2N3O3
• Molecular Weight: 444.32 g/mol
• Exact Mass: 443.08
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea
• SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)N(CCc1ccccn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H19Cl2N3O3/c23-18-6-5-17(12-19(18)24)26-22(28)27(10-8-16-3-1-2-9-25-16)13-15-4-7-20-21(11-15)30-14-29-20/h1-7,9,11-12H,8,10,13-14H2,(H,26,28)
• InChIKey: CZPRVBOSDZAOES-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.32
LogP ≤ 5	5.39
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-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea (CID 42725101) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea is O=C(Nc1ccc(Cl)c(Cl)c1)N(CCc1ccccn1)Cc1ccc2c(c1)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea?

The InChIKey is CZPRVBOSDZAOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3/c23-18-6-5-17(12-19(18)24)26-22(28)27(10-8-16-3-1-2-9-25-16)13-15-4-7-20-21(11-15)30-14-29-20/h1-7,9,11-12H,8,10,13-14H2,(H,26,28).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea?

1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea has a molecular weight of 444.32 g/mol, XLogP of 5.39, 6 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-(3,4-dichlorophenyl)-1-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 42725101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).