(5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione

C24H28N4O4 — CID 30639419

About (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione

(5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione (PubChem CID 30639419) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
• PubChem CID: 30639419
• Molecular Formula: C24H28N4O4
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.21
• IUPAC Name: (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
• SMILES: Cc1ccc(N2C(=O)N(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)[C@@H]2C)cc1
• InChI: InChI=1S/C24H28N4O4/c1-17-3-6-20(7-4-17)28-18(2)23(29)27(24(28)30)15-26-11-9-25(10-12-26)14-19-5-8-21-22(13-19)32-16-31-21/h3-8,13,18H,9-12,14-16H2,1-2H3/t18-/m0/s1
• InChIKey: AZTXZFLXNBMQRF-SFHVURJKSA-N
• XLogP: 2.66
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione (CID 30639419) is (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione.

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

The canonical SMILES for (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione is Cc1ccc(N2C(=O)N(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C(=O)[C@@H]2C)cc1.

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

The InChIKey is AZTXZFLXNBMQRF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-17-3-6-20(7-4-17)28-18(2)23(29)27(24(28)30)15-26-11-9-25(10-12-26)14-19-5-8-21-22(13-19)32-16-31-21/h3-8,13,18H,9-12,14-16H2,1-2H3/t18-/m0/s1.

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

(5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione has a molecular weight of 436.51 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 30639419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).