1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one

C21H25NO2 — CID 97041027

IUPAC1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCO[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C21H25NO2/c23-21(13-7-12-18-8-3-1-4-9-18)22-14-15-24-20(17-22)16-19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2/t20-/m0/s1
InChIKeyQNPYTBRKSLMEHI-FQEVSTJZSA-N
MW323.44 g/mol
LogP3.48
Rot. Bonds6

About 1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one

1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one (PubChem CID 97041027) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one
PubChem CID97041027
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCO[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C21H25NO2/c23-21(13-7-12-18-8-3-1-4-9-18)22-14-15-24-20(17-22)16-19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2/t20-/m0/s1
InChIKeyQNPYTBRKSLMEHI-FQEVSTJZSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one (CID 97041027) is 1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CCO[C@@H](Cc2ccccc2)C1.
What is the InChIKey of 1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one?
The InChIKey is QNPYTBRKSLMEHI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25NO2/c23-21(13-7-12-18-8-3-1-4-9-18)22-14-15-24-20(17-22)16-19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one?
1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one has a molecular weight of 323.44 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-benzylmorpholin-4-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 97041027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).