1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea

C25H32N4O4 — CID 42704799

About 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea

1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea (PubChem CID 42704799) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea
• PubChem CID: 42704799
• Molecular Formula: C25H32N4O4
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.24
• IUPAC Name: 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)NC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(C)C)cc1
• InChI: InChI=1S/C25H32N4O4/c1-17(2)23(27-25(31)26-20-7-4-18(3)5-8-20)24(30)29-12-10-28(11-13-29)15-19-6-9-21-22(14-19)33-16-32-21/h4-9,14,17,23H,10-13,15-16H2,1-3H3,(H2,26,27,31)
• InChIKey: FKZVIGJRCVDIBR-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	3.21
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)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea (CID 42704799) is 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(C)C)cc1.

What is the InChIKey of 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea?

The InChIKey is FKZVIGJRCVDIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-17(2)23(27-25(31)26-20-7-4-18(3)5-8-20)24(30)29-12-10-28(11-13-29)15-19-6-9-21-22(14-19)33-16-32-21/h4-9,14,17,23H,10-13,15-16H2,1-3H3,(H2,26,27,31).

What are the key properties of 1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea?

1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea has a molecular weight of 452.56 g/mol, XLogP of 3.21, 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)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 42704799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).