(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione

C26H31N3O5 — CID 42246406

About (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione

(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 42246406) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
• PubChem CID: 42246406
• Molecular Formula: C26H31N3O5
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.23
• IUPAC Name: (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
• SMILES: CC[C@]1(C2CCN(Cc3ccc(OC)cc3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C26H31N3O5/c1-3-26(20-10-12-28(13-11-20)15-18-4-7-21(32-2)8-5-18)24(30)29(25(31)27-26)16-19-6-9-22-23(14-19)34-17-33-22/h4-9,14,20H,3,10-13,15-17H2,1-2H3,(H,27,31)/t26-/m1/s1
• InChIKey: KPHDGUFQZVLZNV-AREMUKBSSA-N
• XLogP: 3.54
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
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 (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione (CID 42246406) is (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione is CC[C@]1(C2CCN(Cc3ccc(OC)cc3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

The InChIKey is KPHDGUFQZVLZNV-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-3-26(20-10-12-28(13-11-20)15-18-4-7-21(32-2)8-5-18)24(30)29(25(31)27-26)16-19-6-9-22-23(14-19)34-17-33-22/h4-9,14,20H,3,10-13,15-17H2,1-2H3,(H,27,31)/t26-/m1/s1.

What are the key properties of (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?

(5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 465.55 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 42246406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).