1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione

C21H28N2O4 — CID 133266744

IUPAC1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2C[C@H]3CCC[C@@H](C2)C(=O)N3)cc1C
InChIInChI=1S/C21H28N2O4/c1-3-27-19-9-7-15(11-14(19)2)18(24)8-10-20(25)23-12-16-5-4-6-17(13-23)22-21(16)26/h7,9,11,16-17H,3-6,8,10,12-13H2,1-2H3,(H,22,26)/t16-,17+/m0/s1
InChIKeyAPWYIQOBDJJHIQ-DLBZAZTESA-N
MW372.47 g/mol
LogP2.48
Rot. Bonds6

About 1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione

1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione (PubChem CID 133266744) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione
PubChem CID133266744
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2C[C@H]3CCC[C@@H](C2)C(=O)N3)cc1C
InChIInChI=1S/C21H28N2O4/c1-3-27-19-9-7-15(11-14(19)2)18(24)8-10-20(25)23-12-16-5-4-6-17(13-23)22-21(16)26/h7,9,11,16-17H,3-6,8,10,12-13H2,1-2H3,(H,22,26)/t16-,17+/m0/s1
InChIKeyAPWYIQOBDJJHIQ-DLBZAZTESA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione
CID 96580871
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-[(5R)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]butane-1,4-dione
CID 97122224
1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9069021
1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone
CID 116829864
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806705
(4-ethoxy-3-methylphenyl)-piperidin-4-ylmethanone
CID 82295897
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119639024
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
(4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone
CID 116826439
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119635965

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione?
The IUPAC name of 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) is 1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione is CCOc1ccc(C(=O)CCC(=O)N2C[C@H]3CCC[C@@H](C2)C(=O)N3)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione?
The InChIKey is APWYIQOBDJJHIQ-DLBZAZTESA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-27-19-9-7-15(11-14(19)2)18(24)8-10-20(25)23-12-16-5-4-6-17(13-23)22-21(16)26/h7,9,11,16-17H,3-6,8,10,12-13H2,1-2H3,(H,22,26)/t16-,17+/m0/s1.
What are the key properties of 1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione?
1-(4-ethoxy-3-methylphenyl)-4-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione has a molecular weight of 372.47 g/mol, XLogP of 2.48, 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-[(1R,5S)-10-oxo-3,9-diazabicyclo[3.3.2]decan-3-yl]butane-1,4-dione is sourced from PubChem (CID 133266744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).