5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione

C26H29N3O4 — CID 126463935

IUPAC5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
SMILESCOc1cccc(CC2(C3CCN(Cc4cc5ccccc5o4)CC3)NC(=O)N(C)C2=O)c1
InChIInChI=1S/C26H29N3O4/c1-28-24(30)26(27-25(28)31,16-18-6-5-8-21(14-18)32-2)20-10-12-29(13-11-20)17-22-15-19-7-3-4-9-23(19)33-22/h3-9,14-15,20H,10-13,16-17H2,1-2H3,(H,27,31)
InChIKeyIRFLNCSRLGYXRO-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.82
Rot. Bonds6

About 5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione

5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione (PubChem CID 126463935) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
PubChem CID126463935
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
SMILESCOc1cccc(CC2(C3CCN(Cc4cc5ccccc5o4)CC3)NC(=O)N(C)C2=O)c1
InChIInChI=1S/C26H29N3O4/c1-28-24(30)26(27-25(28)31,16-18-6-5-8-21(14-18)32-2)20-10-12-29(13-11-20)17-22-15-19-7-3-4-9-23(19)33-22/h3-9,14-15,20H,10-13,16-17H2,1-2H3,(H,27,31)
InChIKeyIRFLNCSRLGYXRO-UHFFFAOYSA-N
XLogP3.82
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione (CID 126463935) is 5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione is COc1cccc(CC2(C3CCN(Cc4cc5ccccc5o4)CC3)NC(=O)N(C)C2=O)c1.
What is the InChIKey of 5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione?
The InChIKey is IRFLNCSRLGYXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-28-24(30)26(27-25(28)31,16-18-6-5-8-21(14-18)32-2)20-10-12-29(13-11-20)17-22-15-19-7-3-4-9-23(19)33-22/h3-9,14-15,20H,10-13,16-17H2,1-2H3,(H,27,31).
What are the key properties of 5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione?
5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione has a molecular weight of 447.54 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 126463935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).