2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride

C21H26ClNO3 — CID 44657749

IUPAC2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride
SMILESCCCOc1ccc(C(=O)C(c2ccccc2)[NH+]2CCOCC2)cc1.[Cl-]
InChIInChI=1S/C21H25NO3.ClH/c1-2-14-25-19-10-8-18(9-11-19)21(23)20(17-6-4-3-5-7-17)22-12-15-24-16-13-22;/h3-11,20H,2,12-16H2,1H3;1H
InChIKeyIUSSVENDVJGLJE-UHFFFAOYSA-N
MW375.90 g/mol
LogP-0.68
Rot. Bonds7

About 2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride

2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride (PubChem CID 44657749) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride.

Molecular Properties

Compound Name2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride
PubChem CID44657749
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride
SMILESCCCOc1ccc(C(=O)C(c2ccccc2)[NH+]2CCOCC2)cc1.[Cl-]
InChIInChI=1S/C21H25NO3.ClH/c1-2-14-25-19-10-8-18(9-11-19)21(23)20(17-6-4-3-5-7-17)22-12-15-24-16-13-22;/h3-11,20H,2,12-16H2,1H3;1H
InChIKeyIUSSVENDVJGLJE-UHFFFAOYSA-N
XLogP-0.68
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-ethoxyphenyl)-2-morpholin-4-ium-4-yl-2-phenylethanone
CID 6940851
3-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)propan-1-ol
CID 3326778
(2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one
CID 92759233
3-morpholin-4-ium-4-yl-1-(4-propoxyphenyl)propan-1-one
CID 7033556
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435
2-phenyl-1-(4-propoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 4209385
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
2-(4-ethylphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
CID 9218132
(1R,2S)-1-(4-butoxyphenyl)-3-morpholin-4-ium-4-yl-2-phenylpropan-1-ol
CID 7336125
2-(4-methoxyphenoxy)-N-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]acetamide
CID 9217593
1-(4-ethoxyphenyl)-3-morpholin-4-yl-2-phenylpropan-1-one chloride
CID 53347221
1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione
CID 4555483

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride?
The IUPAC name of 2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride (CID 44657749) is 2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride.
What is the SMILES notation for 2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride?
The canonical SMILES for 2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride is CCCOc1ccc(C(=O)C(c2ccccc2)[NH+]2CCOCC2)cc1.[Cl-].
What is the InChIKey of 2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride?
The InChIKey is IUSSVENDVJGLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3.ClH/c1-2-14-25-19-10-8-18(9-11-19)21(23)20(17-6-4-3-5-7-17)22-12-15-24-16-13-22;/h3-11,20H,2,12-16H2,1H3;1H.
What are the key properties of 2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride?
2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride has a molecular weight of 375.90 g/mol, XLogP of -0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride is sourced from PubChem (CID 44657749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).