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(2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide

C22H27N3O3 — CID 134713224

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide
SMILESCN(C)Cc1cccc(CN(C)C(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2)c1
InChIInChI=1S/C22H27N3O3/c1-24(2)13-16-8-7-9-17(12-16)14-25(3)22(27)21-20(23-19(26)15-28-21)18-10-5-4-6-11-18/h4-12,20-21H,13-15H2,1-3H3,(H,23,26)/t20-,21+/m1/s1
InChIKeyFRFDFSWVVDOUQK-RTWAWAEBSA-N
MW381.48 g/mol
LogP1.96
Rot. Bonds6

About (2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide

(2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide (PubChem CID 134713224) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide
PubChem CID134713224
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide
SMILESCN(C)Cc1cccc(CN(C)C(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2)c1
InChIInChI=1S/C22H27N3O3/c1-24(2)13-16-8-7-9-17(12-16)14-25(3)22(27)21-20(23-19(26)15-28-21)18-10-5-4-6-11-18/h4-12,20-21H,13-15H2,1-3H3,(H,23,26)/t20-,21+/m1/s1
InChIKeyFRFDFSWVVDOUQK-RTWAWAEBSA-N
XLogP1.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide?
The IUPAC name of (2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide (CID 134713224) is (2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide is CN(C)Cc1cccc(CN(C)C(=O)[C@H]2OCC(=O)N[C@@H]2c2ccccc2)c1.
What is the InChIKey of (2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide?
The InChIKey is FRFDFSWVVDOUQK-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-24(2)13-16-8-7-9-17(12-16)14-25(3)22(27)21-20(23-19(26)15-28-21)18-10-5-4-6-11-18/h4-12,20-21H,13-15H2,1-3H3,(H,23,26)/t20-,21+/m1/s1.
What are the key properties of (2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide?
(2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide is sourced from PubChem (CID 134713224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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