[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate

C21H26N2O3 — CID 2515023

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O3/c1-4-23(5-2)19-13-11-18(12-14-19)21(25)26-15-20(24)22-16(3)17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyOXFSSJHROJUDRI-INIZCTEOSA-N
MW354.45 g/mol
LogP3.57
Rot. Bonds8

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate (PubChem CID 2515023) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate
PubChem CID2515023
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C21H26N2O3/c1-4-23(5-2)19-13-11-18(12-14-19)21(25)26-15-20(24)22-16(3)17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyOXFSSJHROJUDRI-INIZCTEOSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 2514964
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7654320
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 7260131
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(diethylsulfamoyl)benzoate
CID 2557690
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate
CID 7783953
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylsulfamoyl)benzoate
CID 18085655
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 18085650
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 55314980
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532592
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 55313712

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate (CID 2515023) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate?
The InChIKey is OXFSSJHROJUDRI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-23(5-2)19-13-11-18(12-14-19)21(25)26-15-20(24)22-16(3)17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate has a molecular weight of 354.45 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate is sourced from PubChem (CID 2515023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).