(2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one

C27H36N2O4 — CID 92759233

IUPAC(2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one
SMILESCCCCOc1ccc(C(=O)[C@@H]([C@H](c2ccccc2)N2CCOCC2)N2CCOCC2)cc1
InChIInChI=1S/C27H36N2O4/c1-2-3-17-33-24-11-9-23(10-12-24)27(30)26(29-15-20-32-21-16-29)25(22-7-5-4-6-8-22)28-13-18-31-19-14-28/h4-12,25-26H,2-3,13-21H2,1H3/t25-,26+/m0/s1
InChIKeySNGHKPGBEIVJPH-IZZNHLLZSA-N
MW452.60 g/mol
LogP3.82
Rot. Bonds10

About (2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one

(2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one (PubChem CID 92759233) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one
PubChem CID92759233
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name(2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one
SMILESCCCCOc1ccc(C(=O)[C@@H]([C@H](c2ccccc2)N2CCOCC2)N2CCOCC2)cc1
InChIInChI=1S/C27H36N2O4/c1-2-3-17-33-24-11-9-23(10-12-24)27(30)26(29-15-20-32-21-16-29)25(22-7-5-4-6-8-22)28-13-18-31-19-14-28/h4-12,25-26H,2-3,13-21H2,1H3/t25-,26+/m0/s1
InChIKeySNGHKPGBEIVJPH-IZZNHLLZSA-N
XLogP3.82
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2,3-dimorpholin-4-yl-1-(4-phenoxyphenyl)-3-phenylpropan-1-one
CID 92573674
ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate
CID 680324
(2S,3S)-2,3-dimorpholin-4-yl-3-phenyl-1-(3-propan-2-ylphenyl)propan-1-one
CID 92573632
(3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one
CID 680065
(2R,3R)-1-(2,4-dimethoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one
CID 92573468
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435
1-(4-butoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866996
2-morpholin-4-ium-4-yl-2-phenyl-1-(4-propoxyphenyl)ethanone chloride
CID 44657749
1-(4-methoxyphenyl)-2-morpholin-4-yl-2-phenylethanone
CID 644374
(2S,3S)-2-hydroxy-3-morpholin-4-yl-1,3-diphenylpropan-1-one
CID 1481632
1-(4-ethoxyphenyl)-3-morpholin-4-yl-2-phenylpropan-1-one chloride
CID 53347221
2-morpholin-4-yl-1-phenylhexan-1-one;hydrochloride
CID 54599189

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one?
The IUPAC name of (2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one (CID 92759233) is (2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one.
What is the SMILES notation for (2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one?
The canonical SMILES for (2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one is CCCCOc1ccc(C(=O)[C@@H]([C@H](c2ccccc2)N2CCOCC2)N2CCOCC2)cc1.
What is the InChIKey of (2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one?
The InChIKey is SNGHKPGBEIVJPH-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-2-3-17-33-24-11-9-23(10-12-24)27(30)26(29-15-20-32-21-16-29)25(22-7-5-4-6-8-22)28-13-18-31-19-14-28/h4-12,25-26H,2-3,13-21H2,1H3/t25-,26+/m0/s1.
What are the key properties of (2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one?
(2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one has a molecular weight of 452.60 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one is sourced from PubChem (CID 92759233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).