methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate

C22H25NO4 — CID 69292939

IUPACmethyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CNC(C2=CC=CCC2)C2=COC=CO2)c1
InChIInChI=1S/C22H25NO4/c1-25-21(24)11-10-17-6-5-7-18(14-17)15-23-22(19-8-3-2-4-9-19)20-16-26-12-13-27-20/h2-3,5-8,12-14,16,22-23H,4,9-11,15H2,1H3
InChIKeyXEYOVWRORDSKFP-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.89
Rot. Bonds8

About methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate

methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate (PubChem CID 69292939) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate
PubChem CID69292939
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namemethyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(CNC(C2=CC=CCC2)C2=COC=CO2)c1
InChIInChI=1S/C22H25NO4/c1-25-21(24)11-10-17-6-5-7-18(14-17)15-23-22(19-8-3-2-4-9-19)20-16-26-12-13-27-20/h2-3,5-8,12-14,16,22-23H,4,9-11,15H2,1H3
InChIKeyXEYOVWRORDSKFP-UHFFFAOYSA-N
XLogP3.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate with MolForge

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Related Compounds

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(2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol
CID 70873442
methyl 2-[3-[(Z)-pent-3-enyl]phenyl]acetate
CID 67100185
methyl 2-(3-propylphenyl)acetate
CID 89333992
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate (CID 69292939) is methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate is COC(=O)CCc1cccc(CNC(C2=CC=CCC2)C2=COC=CO2)c1.
What is the InChIKey of methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate?
The InChIKey is XEYOVWRORDSKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-25-21(24)11-10-17-6-5-7-18(14-17)15-23-22(19-8-3-2-4-9-19)20-16-26-12-13-27-20/h2-3,5-8,12-14,16,22-23H,4,9-11,15H2,1H3.
What are the key properties of methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate?
methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate has a molecular weight of 367.45 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]methyl]phenyl]propanoate is sourced from PubChem (CID 69292939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).