3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione

C22H31N3O4 — CID 47013106

IUPAC3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCOc1ccc(C2CCCCCN2C(=O)CCCN2C(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C22H31N3O4/c1-22(2)20(27)25(21(28)23-22)15-7-9-19(26)24-14-6-4-5-8-18(24)16-10-12-17(29-3)13-11-16/h10-13,18H,4-9,14-15H2,1-3H3,(H,23,28)
InChIKeyDZWLGYIEUZUCND-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.25
Rot. Bonds6

About 3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione

3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 47013106) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID47013106
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCOc1ccc(C2CCCCCN2C(=O)CCCN2C(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C22H31N3O4/c1-22(2)20(27)25(21(28)23-22)15-7-9-19(26)24-14-6-4-5-8-18(24)16-10-12-17(29-3)13-11-16/h10-13,18H,4-9,14-15H2,1-3H3,(H,23,28)
InChIKeyDZWLGYIEUZUCND-UHFFFAOYSA-N
XLogP3.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.25
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

3-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9462521
5,5-dimethyl-3-[4-oxo-4-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]butyl]imidazolidine-2,4-dione
CID 94117692
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 33149798
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
3-[4-[(2S)-2-(3-methylphenyl)azepan-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 97007106
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
3-[4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41144846
5-(4-fluorophenyl)-3-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 42937258
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one
CID 60936893
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
CID 166174195

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione (CID 47013106) is 3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione is COc1ccc(C2CCCCCN2C(=O)CCCN2C(=O)NC(C)(C)C2=O)cc1.
What is the InChIKey of 3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is DZWLGYIEUZUCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-22(2)20(27)25(21(28)23-22)15-7-9-19(26)24-14-6-4-5-8-18(24)16-10-12-17(29-3)13-11-16/h10-13,18H,4-9,14-15H2,1-3H3,(H,23,28).
What are the key properties of 3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 401.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 47013106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).