3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

C26H30N4O2 — CID 45179361

IUPAC3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)NC(CCc2ccccc2)(C2CCN(Cc3ccccn3)CC2)C1=O
InChIInChI=1S/C26H30N4O2/c1-2-3-17-30-24(31)26(28-25(30)32,15-12-21-9-5-4-6-10-21)22-13-18-29(19-14-22)20-23-11-7-8-16-27-23/h4-11,16,22H,12-15,17-20H2,1H3,(H,28,32)
InChIKeyMERGWQMHDDESHO-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.24
Rot. Bonds7

About 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 45179361) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID45179361
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)NC(CCc2ccccc2)(C2CCN(Cc3ccccn3)CC2)C1=O
InChIInChI=1S/C26H30N4O2/c1-2-3-17-30-24(31)26(28-25(30)32,15-12-21-9-5-4-6-10-21)22-13-18-29(19-14-22)20-23-11-7-8-16-27-23/h4-11,16,22H,12-15,17-20H2,1H3,(H,28,32)
InChIKeyMERGWQMHDDESHO-UHFFFAOYSA-N
XLogP3.24
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione (CID 45179361) is 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione is CC#CCN1C(=O)NC(CCc2ccccc2)(C2CCN(Cc3ccccn3)CC2)C1=O.
What is the InChIKey of 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is MERGWQMHDDESHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-2-3-17-30-24(31)26(28-25(30)32,15-12-21-9-5-4-6-10-21)22-13-18-29(19-14-22)20-23-11-7-8-16-27-23/h4-11,16,22H,12-15,17-20H2,1H3,(H,28,32).
What are the key properties of 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione?
3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 430.55 g/mol, XLogP of 3.24, 7 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-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 45179361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).