3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione

C21H31ClN2O4 — CID 18227148

IUPAC3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione
SMILESCCCCCCCC1(C)NC(=O)N(CC(O)COCc2ccccc2Cl)C1=O
InChIInChI=1S/C21H31ClN2O4/c1-3-4-5-6-9-12-21(2)19(26)24(20(27)23-21)13-17(25)15-28-14-16-10-7-8-11-18(16)22/h7-8,10-11,17,25H,3-6,9,12-15H2,1-2H3,(H,23,27)
InChIKeyJILZGHBLWZQPCG-UHFFFAOYSA-N
MW410.94 g/mol
LogP3.89
Rot. Bonds12

About 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione

3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione (PubChem CID 18227148) has the molecular formula C21H31ClN2O4 and a molecular weight of 410.94 g/mol. Its IUPAC name is 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione
PubChem CID18227148
Molecular FormulaC21H31ClN2O4
Molecular Weight410.94 g/mol
Exact Mass410.20
IUPAC Name3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione
SMILESCCCCCCCC1(C)NC(=O)N(CC(O)COCc2ccccc2Cl)C1=O
InChIInChI=1S/C21H31ClN2O4/c1-3-4-5-6-9-12-21(2)19(26)24(20(27)23-21)13-17(25)15-28-14-16-10-7-8-11-18(16)22/h7-8,10-11,17,25H,3-6,9,12-15H2,1-2H3,(H,23,27)
InChIKeyJILZGHBLWZQPCG-UHFFFAOYSA-N
XLogP3.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.94
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-butyl-3-[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-methylimidazolidine-2,4-dione
CID 39972624
(5S)-5-butyl-3-[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-methylimidazolidine-2,4-dione
CID 39972628
5-hexyl-3-(2-hydroxy-3-phenoxypropyl)-5-methylimidazolidine-2,4-dione
CID 18275453
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 51223018
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-8-(2-methylbutan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18288515
(5R)-3-[(2R)-2-hydroxy-3-phenoxypropyl]-5-methyl-5-propylimidazolidine-2,4-dione
CID 94389630
5-hexyl-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-5-methylimidazolidine-2,4-dione
CID 47556194
(5S)-5-butyl-3-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-5-methylimidazolidine-2,4-dione
CID 98678800
5-butyl-3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5-methylimidazolidine-2,4-dione
CID 18086975
2-[(2R)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 26009717
5-butyl-3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5-methylimidazolidine-2,4-dione
CID 18086974
(2R)-1-[(2-chlorophenyl)methoxy]-3-[[(2R)-heptan-2-yl]amino]propan-2-ol
CID 40654769

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione (CID 18227148) is 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione is CCCCCCCC1(C)NC(=O)N(CC(O)COCc2ccccc2Cl)C1=O.
What is the InChIKey of 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione?
The InChIKey is JILZGHBLWZQPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O4/c1-3-4-5-6-9-12-21(2)19(26)24(20(27)23-21)13-17(25)15-28-14-16-10-7-8-11-18(16)22/h7-8,10-11,17,25H,3-6,9,12-15H2,1-2H3,(H,23,27).
What are the key properties of 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione?
3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione has a molecular weight of 410.94 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-5-heptyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 18227148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).