5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C21H20ClN3O3 — CID 4882680

IUPAC5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C21H20ClN3O3/c1-21(16-6-8-17(22)9-7-16)19(27)25(20(28)23-21)13-18(26)24-11-10-14-4-2-3-5-15(14)12-24/h2-9H,10-13H2,1H3,(H,23,28)
InChIKeyARIGPUBGVAKYOD-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.69
Rot. Bonds3

About 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione

5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 4882680) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
PubChem CID4882680
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESCC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C21H20ClN3O3/c1-21(16-6-8-17(22)9-7-16)19(27)25(20(28)23-21)13-18(26)24-11-10-14-4-2-3-5-15(14)12-24/h2-9H,10-13H2,1H3,(H,23,28)
InChIKeyARIGPUBGVAKYOD-UHFFFAOYSA-N
XLogP2.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 4882680) is 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione is CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O.
What is the InChIKey of 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is ARIGPUBGVAKYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-21(16-6-8-17(22)9-7-16)19(27)25(20(28)23-21)13-18(26)24-11-10-14-4-2-3-5-15(14)12-24/h2-9H,10-13H2,1H3,(H,23,28).
What are the key properties of 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 397.86 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 4882680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).