1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea

C24H31N3O4 — CID 10741057

About 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea

1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea (PubChem CID 10741057) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 10741057
• Molecular Formula: C24H31N3O4
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.23
• IUPAC Name: 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1
• InChI: InChI=1S/C24H31N3O4/c1-29-20-8-6-19(7-9-20)26-24(28)25-13-10-18-11-14-27(15-12-18)16-21-17-30-22-4-2-3-5-23(22)31-21/h2-9,18,21H,10-17H2,1H3,(H2,25,26,28)
• InChIKey: ROHZYDZHQKABEJ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea (CID 10741057) is 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NCCC2CCN(CC3COc4ccccc4O3)CC2)cc1.

What is the InChIKey of 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea?

The InChIKey is ROHZYDZHQKABEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-29-20-8-6-19(7-9-20)26-24(28)25-13-10-18-11-14-27(15-12-18)16-21-17-30-22-4-2-3-5-23(22)31-21/h2-9,18,21H,10-17H2,1H3,(H2,25,26,28).

What are the key properties of 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea?

1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea has a molecular weight of 425.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 10741057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).