1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione

C26H32N2O4 — CID 40782270

IUPAC1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione
SMILESC[C@@H]1[C@@H](c2ccccc2)OCCN1C(=O)CCC(=O)N1CCO[C@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C26H32N2O4/c1-19-25(21-9-5-3-6-10-21)31-17-15-27(19)23(29)13-14-24(30)28-16-18-32-26(20(28)2)22-11-7-4-8-12-22/h3-12,19-20,25-26H,13-18H2,1-2H3/t19-,20+,25-,26-/m0/s1
InChIKeyTVNQPXYDUXKBNI-RXJAJXMTSA-N
MW436.55 g/mol
LogP3.74
Rot. Bonds5

About 1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione

1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione (PubChem CID 40782270) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione
PubChem CID40782270
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione
SMILESC[C@@H]1[C@@H](c2ccccc2)OCCN1C(=O)CCC(=O)N1CCO[C@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C26H32N2O4/c1-19-25(21-9-5-3-6-10-21)31-17-15-27(19)23(29)13-14-24(30)28-16-18-32-26(20(28)2)22-11-7-4-8-12-22/h3-12,19-20,25-26H,13-18H2,1-2H3/t19-,20+,25-,26-/m0/s1
InChIKeyTVNQPXYDUXKBNI-RXJAJXMTSA-N
XLogP3.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methyl-2-phenylmorpholin-4-yl)propan-1-one
CID 110728423
2-(dimethylamino)-1-(3-methyl-2-phenylmorpholin-4-yl)ethanone
CID 170895902
1-[(2S,3R)-3-methyl-2-phenylmorpholin-4-yl]ethanone
CID 92843868
2-(3-methylphenoxy)-1-(3-methyl-2-phenylmorpholin-4-yl)ethanone
CID 110728463
butanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine
CID 76960510
(4-methoxyphenyl)-(3-methyl-2-phenylmorpholin-4-yl)methanone
CID 110728442
(3-methyl-2-phenylmorpholin-4-yl)-(oxolan-2-yl)methanone
CID 110728429
2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydrate
CID 173400053
(2S,3S)-3,4-dimethyl-2-phenylmorpholine;hydron;chloride
CID 50986664
2-(3-methyl-2-phenylmorpholin-4-yl)ethyl 2-phenylbutanoate
CID 20395
3-methyl-2-phenyl-4-propylsulfonylmorpholine
CID 110728469
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]methanone
CID 6975520

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione?
The IUPAC name of 1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione (CID 40782270) is 1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione.
What is the SMILES notation for 1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione?
The canonical SMILES for 1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione is C[C@@H]1[C@@H](c2ccccc2)OCCN1C(=O)CCC(=O)N1CCO[C@H](c2ccccc2)[C@@H]1C.
What is the InChIKey of 1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione?
The InChIKey is TVNQPXYDUXKBNI-RXJAJXMTSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-19-25(21-9-5-3-6-10-21)31-17-15-27(19)23(29)13-14-24(30)28-16-18-32-26(20(28)2)22-11-7-4-8-12-22/h3-12,19-20,25-26H,13-18H2,1-2H3/t19-,20+,25-,26-/m0/s1.
What are the key properties of 1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione?
1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione has a molecular weight of 436.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-methyl-2-phenylmorpholin-4-yl]-4-[(2R,3R)-3-methyl-2-phenylmorpholin-4-yl]butane-1,4-dione is sourced from PubChem (CID 40782270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).