1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one

C22H30N2O4+2 — CID 3447347

IUPAC1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one
SMILESCc1ccc(C(C(C(=O)c2ccco2)[NH+]2CCOCC2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H28N2O4/c1-17-4-6-18(7-5-17)20(23-8-13-26-14-9-23)21(24-10-15-27-16-11-24)22(25)19-3-2-12-28-19/h2-7,12,20-21H,8-11,13-16H2,1H3/p+2
InChIKeyWIIAKJDQWGCZOG-UHFFFAOYSA-P
MW386.49 g/mol
LogP-0.29
Rot. Bonds6

About 1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one

1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one (PubChem CID 3447347) has the molecular formula C22H30N2O4+2 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one
PubChem CID3447347
Molecular FormulaC22H30N2O4+2
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one
SMILESCc1ccc(C(C(C(=O)c2ccco2)[NH+]2CCOCC2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C22H28N2O4/c1-17-4-6-18(7-5-17)20(23-8-13-26-14-9-23)21(24-10-15-27-16-11-24)22(25)19-3-2-12-28-19/h2-7,12,20-21H,8-11,13-16H2,1H3/p+2
InChIKeyWIIAKJDQWGCZOG-UHFFFAOYSA-P
XLogP-0.29
TPSA57.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one
CID 6973435
(2R,3S)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one
CID 6973428
(2R,3R)-3-(4-chlorophenyl)-1-(furan-2-yl)-2,3-di(piperidin-1-ium-1-yl)propan-1-one
CID 6973426
(2S,3R)-1-(furan-2-yl)-3-(4-methylphenyl)-2,3-dimorpholin-4-ylpropan-1-one
CID 1192804
(2R,3R)-1-(furan-2-yl)-3-(4-methylphenyl)-2,3-dimorpholin-4-ylpropan-1-one
CID 1192806
N-[4,5-dimethyl-3-[(R)-(4-methylphenyl)-morpholin-4-ium-4-ylmethyl]thiophen-2-yl]furan-2-carboxamide
CID 7164228
N-[4,5-dimethyl-3-[(S)-(4-methylphenyl)-morpholin-4-ium-4-ylmethyl]thiophen-2-yl]furan-2-carboxamide
CID 7164227
1,3-bis(furan-2-yl)-2-methylpropane-1,3-dione
CID 15262340
1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione
CID 121014452
1-(furan-2-yl)-3-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
CID 23824722
(2S)-N-(4-methylphenyl)-2-morpholin-4-ium-4-yl-2-phenylacetamide
CID 6991525
N-[(1S)-2-(furan-2-yl)-1-(4-methylphenyl)sulfonyl-2-oxoethyl]acetamide
CID 34360301

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one?
The IUPAC name of 1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one (CID 3447347) is 1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one.
What is the SMILES notation for 1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one?
The canonical SMILES for 1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one is Cc1ccc(C(C(C(=O)c2ccco2)[NH+]2CCOCC2)[NH+]2CCOCC2)cc1.
What is the InChIKey of 1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one?
The InChIKey is WIIAKJDQWGCZOG-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H28N2O4/c1-17-4-6-18(7-5-17)20(23-8-13-26-14-9-23)21(24-10-15-27-16-11-24)22(25)19-3-2-12-28-19/h2-7,12,20-21H,8-11,13-16H2,1H3/p+2.
What are the key properties of 1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one?
1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one has a molecular weight of 386.49 g/mol, XLogP of -0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-3-(4-methylphenyl)-2,3-di(morpholin-4-ium-4-yl)propan-1-one is sourced from PubChem (CID 3447347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).