1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone

C22H28N2O3 — CID 155492694

IUPAC1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
SMILESCN(C)C[C@@H]1OCCN(C(=O)Cc2ccc(CO)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H28N2O3/c1-23(2)15-20-22(19-6-4-3-5-7-19)24(12-13-27-20)21(26)14-17-8-10-18(16-25)11-9-17/h3-11,20,22,25H,12-16H2,1-2H3/t20-,22-/m0/s1
InChIKeyUBPKLOQAZLFQTH-UNMCSNQZSA-N
MW368.48 g/mol
LogP2.25
Rot. Bonds6

About 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone

1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone (PubChem CID 155492694) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
PubChem CID155492694
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
SMILESCN(C)C[C@@H]1OCCN(C(=O)Cc2ccc(CO)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H28N2O3/c1-23(2)15-20-22(19-6-4-3-5-7-19)24(12-13-27-20)21(26)14-17-8-10-18(16-25)11-9-17/h3-11,20,22,25H,12-16H2,1-2H3/t20-,22-/m0/s1
InChIKeyUBPKLOQAZLFQTH-UNMCSNQZSA-N
XLogP2.25
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The IUPAC name of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone (CID 155492694) is 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The canonical SMILES for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone is CN(C)C[C@@H]1OCCN(C(=O)Cc2ccc(CO)cc2)[C@H]1c1ccccc1.
What is the InChIKey of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The InChIKey is UBPKLOQAZLFQTH-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-23(2)15-20-22(19-6-4-3-5-7-19)24(12-13-27-20)21(26)14-17-8-10-18(16-25)11-9-17/h3-11,20,22,25H,12-16H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone has a molecular weight of 368.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-[4-(hydroxymethyl)phenyl]ethanone is sourced from PubChem (CID 155492694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).