1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one

C22H25N3O3 — CID 134712444

IUPAC1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
SMILESCc1nc2ccccc2n1CCC(=O)N1CCO[C@H](CO)[C@H]1c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-16-23-18-9-5-6-10-19(18)24(16)12-11-21(27)25-13-14-28-20(15-26)22(25)17-7-3-2-4-8-17/h2-10,20,22,26H,11-15H2,1H3/t20-,22-/m1/s1
InChIKeyYQUUXFDZKSSGRK-IFMALSPDSA-N
MW379.46 g/mol
LogP2.70
Rot. Bonds5

About 1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one

1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one (PubChem CID 134712444) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
PubChem CID134712444
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one
SMILESCc1nc2ccccc2n1CCC(=O)N1CCO[C@H](CO)[C@H]1c1ccccc1
InChIInChI=1S/C22H25N3O3/c1-16-23-18-9-5-6-10-19(18)24(16)12-11-21(27)25-13-14-28-20(15-26)22(25)17-7-3-2-4-8-17/h2-10,20,22,26H,11-15H2,1H3/t20-,22-/m1/s1
InChIKeyYQUUXFDZKSSGRK-IFMALSPDSA-N
XLogP2.70
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]acetamide
CID 134695894
2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]ethanone
CID 134714534
(2,6-dimethyl-3-pyridinyl)-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]methanone
CID 134712913
1-[4-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-4-oxobutyl]pyrrolidin-2-one
CID 134704218
2-[cyclopentyl(methyl)amino]-1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]ethanone
CID 134704253
1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 134708065
3-[2-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-2-oxoethyl]-1,1-dimethylurea
CID 134714041
3-(2-methylbenzimidazol-1-yl)-1-(2-pyridin-2-ylpyrrolidin-1-yl)propan-1-one
CID 70770316
3-(2-methylbenzimidazol-1-yl)-1-[(2S)-2-pyridin-2-ylpiperidin-1-yl]propan-1-one
CID 99947323
(2-fluoro-6-methylphenyl)-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]methanone
CID 155916065
[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[1-(2-methoxyethyl)piperidin-4-yl]methanone
CID 134704146
(2-amino-1,3-thiazol-4-yl)-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]methanone
CID 155507363

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one (CID 134712444) is 1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one is Cc1nc2ccccc2n1CCC(=O)N1CCO[C@H](CO)[C@H]1c1ccccc1.
What is the InChIKey of 1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
The InChIKey is YQUUXFDZKSSGRK-IFMALSPDSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-16-23-18-9-5-6-10-19(18)24(16)12-11-21(27)25-13-14-28-20(15-26)22(25)17-7-3-2-4-8-17/h2-10,20,22,26H,11-15H2,1H3/t20-,22-/m1/s1.
What are the key properties of 1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one?
1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one has a molecular weight of 379.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-3-(2-methylbenzimidazol-1-yl)propan-1-one is sourced from PubChem (CID 134712444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).