1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea

C26H32N4O4 — CID 46537305

About 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea

1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea (PubChem CID 46537305) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea.

Molecular Properties

• Compound Name: 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea
• PubChem CID: 46537305
• Molecular Formula: C26H32N4O4
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.24
• IUPAC Name: 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea
• SMILES: O=C(NCc1ccccc1)NC1(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CCCC1
• InChI: InChI=1S/C26H32N4O4/c31-24(26(10-4-5-11-26)28-25(32)27-17-20-6-2-1-3-7-20)30-14-12-29(13-15-30)18-21-8-9-22-23(16-21)34-19-33-22/h1-3,6-9,16H,4-5,10-15,17-19H2,(H2,27,28,32)
• InChIKey: WJOQWPYEOSHLNK-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea?

The IUPAC name of 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea (CID 46537305) is 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea.

What is the SMILES notation for 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea?

The canonical SMILES for 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea is O=C(NCc1ccccc1)NC1(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CCCC1.

What is the InChIKey of 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea?

The InChIKey is WJOQWPYEOSHLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c31-24(26(10-4-5-11-26)28-25(32)27-17-20-6-2-1-3-7-20)30-14-12-29(13-15-30)18-21-8-9-22-23(16-21)34-19-33-22/h1-3,6-9,16H,4-5,10-15,17-19H2,(H2,27,28,32).

What are the key properties of 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea?

1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea has a molecular weight of 464.57 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]cyclopentyl]-3-benzylurea is sourced from PubChem (CID 46537305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).