(3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one

C18H26N2O3 — CID 680065

IUPAC(3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one
SMILESCC(=O)[C@H]([C@H](c1ccccc1)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C18H26N2O3/c1-15(21)17(19-7-11-22-12-8-19)18(16-5-3-2-4-6-16)20-9-13-23-14-10-20/h2-6,17-18H,7-14H2,1H3/t17-,18+/m1/s1
InChIKeyVXZFZOFWTCDDNB-MSOLQXFVSA-N
MW318.42 g/mol
LogP1.35
Rot. Bonds5

About (3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one

(3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one (PubChem CID 680065) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one.

Molecular Properties

Compound Name(3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one
PubChem CID680065
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one
SMILESCC(=O)[C@H]([C@H](c1ccccc1)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C18H26N2O3/c1-15(21)17(19-7-11-22-12-8-19)18(16-5-3-2-4-6-16)20-9-13-23-14-10-20/h2-6,17-18H,7-14H2,1H3/t17-,18+/m1/s1
InChIKeyVXZFZOFWTCDDNB-MSOLQXFVSA-N
XLogP1.35
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one
CID 92573477
ethyl (2S,3S)-2,3-dimorpholin-4-yl-3-phenylpropanoate
CID 680324
(3R,4R)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-morpholin-4-yl-4-phenylbutan-2-one
CID 92643613
(2S,3S)-2,3-dimorpholin-4-yl-3-phenyl-1-(3-propan-2-ylphenyl)propan-1-one
CID 92573632
(2R,3R)-2,3-dimorpholin-4-yl-1-(4-phenoxyphenyl)-3-phenylpropan-1-one
CID 92573674
(2S,3S)-2-hydroxy-3-morpholin-4-yl-1,3-diphenylpropan-1-one
CID 1481632
(2R,3R)-1-(2,4-dimethoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one
CID 92573468
(2R,3S)-1-(4-butoxyphenyl)-2,3-dimorpholin-4-yl-3-phenylpropan-1-one
CID 92759233
N-(1-morpholin-4-yl-1-phenylpropan-2-yl)but-2-ynamide
CID 146098369
5-morpholin-4-yl-5-phenylpentan-2-one
CID 67114614
ethyl (2R,3S)-3-amino-2-morpholin-4-yl-3-phenylpropanoate
CID 101092086
(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 (3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one?
The IUPAC name of (3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one (CID 680065) is (3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one.
What is the SMILES notation for (3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one?
The canonical SMILES for (3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one is CC(=O)[C@H]([C@H](c1ccccc1)N1CCOCC1)N1CCOCC1.
What is the InChIKey of (3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one?
The InChIKey is VXZFZOFWTCDDNB-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-15(21)17(19-7-11-22-12-8-19)18(16-5-3-2-4-6-16)20-9-13-23-14-10-20/h2-6,17-18H,7-14H2,1H3/t17-,18+/m1/s1.
What are the key properties of (3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one?
(3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one has a molecular weight of 318.42 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimorpholin-4-yl-4-phenylbutan-2-one is sourced from PubChem (CID 680065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).