5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione

C18H21N3O3 — CID 143990908

IUPAC5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCN1CCC(C(O)c2ccc(C#CC3NC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C18H21N3O3/c1-21-10-8-14(9-11-21)16(22)13-5-2-12(3-6-13)4-7-15-17(23)20-18(24)19-15/h2-3,5-6,14-16,22H,8-11H2,1H3,(H2,19,20,23,24)
InChIKeyQBEFVCWHLOIZEY-UHFFFAOYSA-N
MW327.38 g/mol
LogP0.62
Rot. Bonds2

About 5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione

5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 143990908) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione
PubChem CID143990908
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCN1CCC(C(O)c2ccc(C#CC3NC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C18H21N3O3/c1-21-10-8-14(9-11-21)16(22)13-5-2-12(3-6-13)4-7-15-17(23)20-18(24)19-15/h2-3,5-6,14-16,22H,8-11H2,1H3,(H2,19,20,23,24)
InChIKeyQBEFVCWHLOIZEY-UHFFFAOYSA-N
XLogP0.62
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.62
H-Bond Donors ≤ 53
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 5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione (CID 143990908) is 5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione is CN1CCC(C(O)c2ccc(C#CC3NC(=O)NC3=O)cc2)CC1.
What is the InChIKey of 5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is QBEFVCWHLOIZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-21-10-8-14(9-11-21)16(22)13-5-2-12(3-6-13)4-7-15-17(23)20-18(24)19-15/h2-3,5-6,14-16,22H,8-11H2,1H3,(H2,19,20,23,24).
What are the key properties of 5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione?
5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 327.38 g/mol, XLogP of 0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[hydroxy-(1-methylpiperidin-4-yl)methyl]phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143990908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).