3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

C29H35N3O3 — CID 171138178

About 3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione (PubChem CID 171138178) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• PubChem CID: 171138178
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: 3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• SMILES: CC#CCN1C(=O)NC(CCCc2ccccc2)(C2CCN(CC(C)=Cc3ccco3)CC2)C1=O
• InChI: InChI=1S/C29H35N3O3/c1-3-4-17-32-27(33)29(30-28(32)34,16-8-12-24-10-6-5-7-11-24)25-14-18-31(19-15-25)22-23(2)21-26-13-9-20-35-26/h5-7,9-11,13,20-21,25H,8,12,14-19,22H2,1-2H3,(H,30,34)
• InChIKey: OQBXDEJCMMPVAF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione?

The IUPAC name of 3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione (CID 171138178) is 3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione.

What is the SMILES notation for 3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione?

The canonical SMILES for 3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione is CC#CCN1C(=O)NC(CCCc2ccccc2)(C2CCN(CC(C)=Cc3ccco3)CC2)C1=O.

What is the InChIKey of 3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione?

The InChIKey is OQBXDEJCMMPVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-3-4-17-32-27(33)29(30-28(32)34,16-8-12-24-10-6-5-7-11-24)25-14-18-31(19-15-25)22-23(2)21-26-13-9-20-35-26/h5-7,9-11,13,20-21,25H,8,12,14-19,22H2,1-2H3,(H,30,34).

What are the key properties of 3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione?

3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione has a molecular weight of 473.62 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione is sourced from PubChem (CID 171138178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).