(2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one

C22H27NO5 — CID 1481576

IUPAC(2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one
SMILESCOc1ccc(C(=O)[C@@H](O)[C@H](c2ccc(C)cc2)N2CCOCC2)cc1OC
InChIInChI=1S/C22H27NO5/c1-15-4-6-16(7-5-15)20(23-10-12-28-13-11-23)22(25)21(24)17-8-9-18(26-2)19(14-17)27-3/h4-9,14,20,22,25H,10-13H2,1-3H3/t20-,22-/m0/s1
InChIKeyZTYFVEASKFFIJK-UNMCSNQZSA-N
MW385.46 g/mol
LogP2.63
Rot. Bonds7

About (2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one

(2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one (PubChem CID 1481576) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one
PubChem CID1481576
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one
SMILESCOc1ccc(C(=O)[C@@H](O)[C@H](c2ccc(C)cc2)N2CCOCC2)cc1OC
InChIInChI=1S/C22H27NO5/c1-15-4-6-16(7-5-15)20(23-10-12-28-13-11-23)22(25)21(24)17-8-9-18(26-2)19(14-17)27-3/h4-9,14,20,22,25H,10-13H2,1-3H3/t20-,22-/m0/s1
InChIKeyZTYFVEASKFFIJK-UNMCSNQZSA-N
XLogP2.63
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-methylbenzamide
CID 25484973
(2S,3S)-2-hydroxy-3-morpholin-4-yl-1,3-diphenylpropan-1-one
CID 1481632
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
1-(3-fluoro-4-methoxyphenyl)-2-[[2-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]ethanone
CID 110825842
(E)-1-(3,4-dimethoxyphenyl)-N-morpholin-4-ylethanimine
CID 75361321
N-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanamide;hydrochloride
CID 2942225
(2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid
CID 100553628
2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 10945240
(NE)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethylidene]hydroxylamine
CID 10516865
(2R,3R)-1-(furan-2-yl)-3-(4-methylphenyl)-2,3-dimorpholin-4-ylpropan-1-one
CID 1192806
(2S,3R)-1-(furan-2-yl)-3-(4-methylphenyl)-2,3-dimorpholin-4-ylpropan-1-one
CID 1192804

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one?
The IUPAC name of (2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one (CID 1481576) is (2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one is COc1ccc(C(=O)[C@@H](O)[C@H](c2ccc(C)cc2)N2CCOCC2)cc1OC.
What is the InChIKey of (2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one?
The InChIKey is ZTYFVEASKFFIJK-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H27NO5/c1-15-4-6-16(7-5-15)20(23-10-12-28-13-11-23)22(25)21(24)17-8-9-18(26-2)19(14-17)27-3/h4-9,14,20,22,25H,10-13H2,1-3H3/t20-,22-/m0/s1.
What are the key properties of (2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one?
(2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one has a molecular weight of 385.46 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 1481576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).