3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione

C18H21Cl2N3O3 — CID 4804699

IUPAC3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione
SMILESCC1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N2CCCCCC2)C1=O
InChIInChI=1S/C18H21Cl2N3O3/c1-18(13-7-6-12(19)10-14(13)20)16(25)23(17(26)21-18)11-15(24)22-8-4-2-3-5-9-22/h6-7,10H,2-5,8-9,11H2,1H3,(H,21,26)
InChIKeyTVPXZFARIDGMNP-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.16
Rot. Bonds3

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione

3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 4804699) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione
PubChem CID4804699
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC Name3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione
SMILESCC1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N2CCCCCC2)C1=O
InChIInChI=1S/C18H21Cl2N3O3/c1-18(13-7-6-12(19)10-14(13)20)16(25)23(17(26)21-18)11-15(24)22-8-4-2-3-5-9-22/h6-7,10H,2-5,8-9,11H2,1H3,(H,21,26)
InChIKeyTVPXZFARIDGMNP-UHFFFAOYSA-N
XLogP3.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione
CID 2703018
(5S)-5-(2-chlorophenyl)-5-methyl-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidine-2,4-dione
CID 2702291
3-[2-(azocan-1-yl)-2-oxoethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 51215204
(5S)-5-(2,4-dichlorophenyl)-5-methyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 7264423
(5R)-5-(2,4-dichlorophenyl)-3-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 2703074
N-[4-(azepan-1-yl)phenyl]-2-[(4S)-4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 41139200
N-(2-chlorophenyl)-2-[4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4966212
(5S)-5-(2-fluorophenyl)-5-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
CID 94797964
(5R)-5-(2-chlorophenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 2702196
2-[(4R)-4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 2704475
N-[(2S)-butan-2-yl]-2-[(4S)-4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2702977
(5R)-5-(2,4-dichlorophenyl)-3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7626269

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione (CID 4804699) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione is CC1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N2CCCCCC2)C1=O.
What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is TVPXZFARIDGMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3/c1-18(13-7-6-12(19)10-14(13)20)16(25)23(17(26)21-18)11-15(24)22-8-4-2-3-5-9-22/h6-7,10H,2-5,8-9,11H2,1H3,(H,21,26).
What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione?
3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 398.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-(2,4-dichlorophenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 4804699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).