1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione

C17H15N3O4 — CID 31394302

IUPAC1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
SMILESCn1cccc1C(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H15N3O4/c1-18-9-5-8-13(18)14(21)11-20-16(23)15(22)19(17(20)24)10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3
InChIKeyKRMLCZSMHOKTJU-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.20
Rot. Bonds5

About 1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione

1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione (PubChem CID 31394302) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
PubChem CID31394302
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
SMILESCn1cccc1C(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H15N3O4/c1-18-9-5-8-13(18)14(21)11-20-16(23)15(22)19(17(20)24)10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3
InChIKeyKRMLCZSMHOKTJU-UHFFFAOYSA-N
XLogP1.20
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione (CID 31394302) is 1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione is Cn1cccc1C(=O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione?
The InChIKey is KRMLCZSMHOKTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-18-9-5-8-13(18)14(21)11-20-16(23)15(22)19(17(20)24)10-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3.
What are the key properties of 1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione?
1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione has a molecular weight of 325.32 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 31394302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).