(5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione

C26H31N3O4 — CID 31797441

IUPAC(5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)CN2C(=O)[C@@H](C)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C26H31N3O4/c1-18-8-12-21(13-9-18)29-19(2)25(31)28(26(29)32)17-24(30)27-16-6-4-5-7-23(27)20-10-14-22(33-3)15-11-20/h8-15,19,23H,4-7,16-17H2,1-3H3/t19-,23-/m1/s1
InChIKeyFHLLVBIGZIXXAQ-AUSIDOKSSA-N
MW449.55 g/mol
LogP4.30
Rot. Bonds5

About (5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione

(5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione (PubChem CID 31797441) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
PubChem CID31797441
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)CN2C(=O)[C@@H](C)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C26H31N3O4/c1-18-8-12-21(13-9-18)29-19(2)25(31)28(26(29)32)17-24(30)27-16-6-4-5-7-23(27)20-10-14-22(33-3)15-11-20/h8-15,19,23H,4-7,16-17H2,1-3H3/t19-,23-/m1/s1
InChIKeyFHLLVBIGZIXXAQ-AUSIDOKSSA-N
XLogP4.30
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
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
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 134031168
3-[4-[2-(4-methoxyphenyl)azepan-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione
CID 47013106
4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
CID 46678516
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
1-[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46637926
1-(4-methoxyphenyl)-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 7888586

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione (CID 31797441) is (5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione is COc1ccc([C@H]2CCCCCN2C(=O)CN2C(=O)[C@@H](C)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione?
The InChIKey is FHLLVBIGZIXXAQ-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-8-12-21(13-9-18)29-19(2)25(31)28(26(29)32)17-24(30)27-16-6-4-5-7-23(27)20-10-14-22(33-3)15-11-20/h8-15,19,23H,4-7,16-17H2,1-3H3/t19-,23-/m1/s1.
What are the key properties of (5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione?
(5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione has a molecular weight of 449.55 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 31797441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).