1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione

C21H28N2O4 — CID 97122224

IUPAC1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CC[C@]3(CCCNC3=O)C2)cc1C
InChIInChI=1S/C21H28N2O4/c1-3-27-18-7-5-16(13-15(18)2)17(24)6-8-19(25)23-12-10-21(14-23)9-4-11-22-20(21)26/h5,7,13H,3-4,6,8-12,14H2,1-2H3,(H,22,26)/t21-/m1/s1
InChIKeyMDJQHKGOQJKGGB-OAQYLSRUSA-N
MW372.47 g/mol
LogP2.49
Rot. Bonds6

About 1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione

1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione (PubChem CID 97122224) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione
PubChem CID97122224
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CC[C@]3(CCCNC3=O)C2)cc1C
InChIInChI=1S/C21H28N2O4/c1-3-27-18-7-5-16(13-15(18)2)17(24)6-8-19(25)23-12-10-21(14-23)9-4-11-22-20(21)26/h5,7,13H,3-4,6,8-12,14H2,1-2H3,(H,22,26)/t21-/m1/s1
InChIKeyMDJQHKGOQJKGGB-OAQYLSRUSA-N
XLogP2.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxy-3-methylphenyl)-4-(6-oxo-2,7-diazaspiro[4.5]decan-2-yl)butane-1,4-dione
CID 72867011
1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione
CID 133266744
N-[2-[4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]phenoxy]ethyl]acetamide
CID 97148392
1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9069021
2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72922471
1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione
CID 96580871
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806705
(5S)-2-(3-chloro-5-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97128167
2-(3-chloro-5-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72880026
7-[4-(4-fluorophenyl)-4-oxobutanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70738862
3-methyl-1-[2-oxo-2-[(5S)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]ethyl]-4H-quinazolin-2-one
CID 97115698
1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione
CID 31097688

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione (CID 97122224) is 1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione is CCOc1ccc(C(=O)CCC(=O)N2CC[C@]3(CCCNC3=O)C2)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione?
The InChIKey is MDJQHKGOQJKGGB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-27-18-7-5-16(13-15(18)2)17(24)6-8-19(25)23-12-10-21(14-23)9-4-11-22-20(21)26/h5,7,13H,3-4,6,8-12,14H2,1-2H3,(H,22,26)/t21-/m1/s1.
What are the key properties of 1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione?
1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione has a molecular weight of 372.47 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)-4-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione is sourced from PubChem (CID 97122224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).