5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione

C21H22N2O4 — CID 75853918

IUPAC5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESCc1cccc(CN2C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C2=O)c1
InChIInChI=1S/C21H22N2O4/c1-14-5-3-6-15(11-14)13-23-19(24)21(2,22-20(23)25)16-7-8-17-18(12-16)27-10-4-9-26-17/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,22,25)
InChIKeyJVYJVJMQMGTSLP-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.12
Rot. Bonds3

About 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 75853918) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
PubChem CID75853918
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESCc1cccc(CN2C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C2=O)c1
InChIInChI=1S/C21H22N2O4/c1-14-5-3-6-15(11-14)13-23-19(24)21(2,22-20(23)25)16-7-8-17-18(12-16)27-10-4-9-26-17/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,22,25)
InChIKeyJVYJVJMQMGTSLP-UHFFFAOYSA-N
XLogP3.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7595168
5-(1,3-benzodioxol-5-yl)-3-[(3-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17450276
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238
5-(4-fluorophenyl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 51259391
(5S)-5-methyl-3-[(3-methylphenyl)methyl]-5-phenylimidazolidine-2,4-dione
CID 7177858
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7691995
(5S)-3-[(2,6-dichlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 2571204
3-[(2,6-dichlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 4780986
2-[[(4R)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7531629
2-[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 7484038
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7595242
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3,5-dimethylphenoxy)ethyl]-5-methylimidazolidine-2,4-dione
CID 75401896

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione (CID 75853918) is 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione is Cc1cccc(CN2C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C2=O)c1.
What is the InChIKey of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is JVYJVJMQMGTSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14-5-3-6-15(11-14)13-23-19(24)21(2,22-20(23)25)16-7-8-17-18(12-16)27-10-4-9-26-17/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,22,25).
What are the key properties of 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 366.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 75853918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).