1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione

C22H20N4O5 — CID 45351356

IUPAC1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione
SMILESCc1ccc(N2C(=O)C(=O)N(CC(=O)N3c4ccccc4NC(=O)CC3C)C2=O)cc1
InChIInChI=1S/C22H20N4O5/c1-13-7-9-15(10-8-13)26-21(30)20(29)24(22(26)31)12-19(28)25-14(2)11-18(27)23-16-5-3-4-6-17(16)25/h3-10,14H,11-12H2,1-2H3,(H,23,27)
InChIKeyFFUDCLPXAAQWJD-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.05
Rot. Bonds3

About 1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione

1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione (PubChem CID 45351356) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione
PubChem CID45351356
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione
SMILESCc1ccc(N2C(=O)C(=O)N(CC(=O)N3c4ccccc4NC(=O)CC3C)C2=O)cc1
InChIInChI=1S/C22H20N4O5/c1-13-7-9-15(10-8-13)26-21(30)20(29)24(22(26)31)12-19(28)25-14(2)11-18(27)23-16-5-3-4-6-17(16)25/h3-10,14H,11-12H2,1-2H3,(H,23,27)
InChIKeyFFUDCLPXAAQWJD-UHFFFAOYSA-N
XLogP2.05
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
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-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione (CID 45351356) is 1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione is Cc1ccc(N2C(=O)C(=O)N(CC(=O)N3c4ccccc4NC(=O)CC3C)C2=O)cc1.
What is the InChIKey of 1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione?
The InChIKey is FFUDCLPXAAQWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-13-7-9-15(10-8-13)26-21(30)20(29)24(22(26)31)12-19(28)25-14(2)11-18(27)23-16-5-3-4-6-17(16)25/h3-10,14H,11-12H2,1-2H3,(H,23,27).
What are the key properties of 1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione?
1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione has a molecular weight of 420.43 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-3-(4-methylphenyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 45351356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).