3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione

C21H27ClN2O5 — CID 91245159

IUPAC3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione
SMILESCON1CCC2(CC1)C(=O)C(c1c(C)cc(C)cc1Cl)C(=O)N2OC1CCCO1
InChIInChI=1S/C21H27ClN2O5/c1-13-11-14(2)17(15(22)12-13)18-19(25)21(6-8-23(27-3)9-7-21)24(20(18)26)29-16-5-4-10-28-16/h11-12,16,18H,4-10H2,1-3H3
InChIKeyNMMCIURLUBHSHZ-UHFFFAOYSA-N
MW422.91 g/mol
LogP2.92
Rot. Bonds4

About 3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione

3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione (PubChem CID 91245159) has the molecular formula C21H27ClN2O5 and a molecular weight of 422.91 g/mol. Its IUPAC name is 3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione
PubChem CID91245159
Molecular FormulaC21H27ClN2O5
Molecular Weight422.91 g/mol
Exact Mass422.16
IUPAC Name3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione
SMILESCON1CCC2(CC1)C(=O)C(c1c(C)cc(C)cc1Cl)C(=O)N2OC1CCCO1
InChIInChI=1S/C21H27ClN2O5/c1-13-11-14(2)17(15(22)12-13)18-19(25)21(6-8-23(27-3)9-7-21)24(20(18)26)29-16-5-4-10-28-16/h11-12,16,18H,4-10H2,1-3H3
InChIKeyNMMCIURLUBHSHZ-UHFFFAOYSA-N
XLogP2.92
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-1-(1-methoxypiperidin-4-yl)oxy-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 90708160
3-(2-bromo-4,6-dimethylphenyl)-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 90737002
4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-3-(2,4,5-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58428076
3-(4-bromo-2,6-dimethylphenyl)-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 91125089
3-(2-chloro-4,5-dimethylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione
CID 91504729
3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-1-(methoxymethoxy)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 91348064
3-(5-bromo-4-fluoro-2-methylphenyl)-1,8-dimethoxy-1,8-diazaspiro[4.5]decane-2,4-dione
CID 90976526
4-hydroxy-8-methoxy-1-(oxolan-2-yloxy)-3-(2,3,4-trimethylphenyl)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 58427988
3-(2-chloro-4,5-dimethylphenyl)-4,8-dihydroxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
CID 130239028
1-methoxy-8-(2-methylpentoxy)-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 123877276
3-(4-chloro-2,5-dimethylphenyl)-8-methoxy-1-(2-methoxyethoxy)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 90891487
8-(2,4-dimethylhexoxy)-1-methoxy-3-(2,4,6-trimethylphenyl)-1,8-diazaspiro[4.5]decane-2,4-dione
CID 123876725

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione (CID 91245159) is 3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione is CON1CCC2(CC1)C(=O)C(c1c(C)cc(C)cc1Cl)C(=O)N2OC1CCCO1.
What is the InChIKey of 3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is NMMCIURLUBHSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O5/c1-13-11-14(2)17(15(22)12-13)18-19(25)21(6-8-23(27-3)9-7-21)24(20(18)26)29-16-5-4-10-28-16/h11-12,16,18H,4-10H2,1-3H3.
What are the key properties of 3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione?
3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 422.91 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,6-dimethylphenyl)-8-methoxy-1-(oxolan-2-yloxy)-1,8-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 91245159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).