[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate

C18H18N2O4 — CID 27765842

IUPAC[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
SMILESCN(C)C(=O)[C@@H](OC(=O)c1ccc(C(N)=O)cc1)c1ccccc1
InChIInChI=1S/C18H18N2O4/c1-20(2)17(22)15(12-6-4-3-5-7-12)24-18(23)14-10-8-13(9-11-14)16(19)21/h3-11,15H,1-2H3,(H2,19,21)/t15-/m0/s1
InChIKeyGNYKYVCNGBZLAJ-HNNXBMFYSA-N
MW326.35 g/mol
LogP1.77
Rot. Bonds5

About [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate (PubChem CID 27765842) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
PubChem CID27765842
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
SMILESCN(C)C(=O)[C@@H](OC(=O)c1ccc(C(N)=O)cc1)c1ccccc1
InChIInChI=1S/C18H18N2O4/c1-20(2)17(22)15(12-6-4-3-5-7-12)24-18(23)14-10-8-13(9-11-14)16(19)21/h3-11,15H,1-2H3,(H2,19,21)/t15-/m0/s1
InChIKeyGNYKYVCNGBZLAJ-HNNXBMFYSA-N
XLogP1.77
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
[(1S)-2-methoxy-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 30929559
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7704010
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715162
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-3-sulfamoylbenzoate
CID 46660014
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3,5-bis(trifluoromethyl)benzoate
CID 55391917
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 46824288
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-[2-(methanesulfonamido)ethyl]benzoate
CID 27614893
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39967297
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 42921058
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate?
The IUPAC name of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate (CID 27765842) is [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate?
The canonical SMILES for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate is CN(C)C(=O)[C@@H](OC(=O)c1ccc(C(N)=O)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate?
The InChIKey is GNYKYVCNGBZLAJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-20(2)17(22)15(12-6-4-3-5-7-12)24-18(23)14-10-8-13(9-11-14)16(19)21/h3-11,15H,1-2H3,(H2,19,21)/t15-/m0/s1.
What are the key properties of [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate?
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate has a molecular weight of 326.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate is sourced from PubChem (CID 27765842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).