[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate

C21H25FN2O3 — CID 2514964

IUPAC[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H25FN2O3/c1-4-24(5-2)19-12-8-17(9-13-19)21(26)27-14-20(25)23-15(3)16-6-10-18(22)11-7-16/h6-13,15H,4-5,14H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyNHALEAUTLOFBLV-HNNXBMFYSA-N
MW372.44 g/mol
LogP3.71
Rot. Bonds8

About [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate

[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate (PubChem CID 2514964) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate
PubChem CID2514964
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H25FN2O3/c1-4-24(5-2)19-12-8-17(9-13-19)21(26)27-14-20(25)23-15(3)16-6-10-18(22)11-7-16/h6-13,15H,4-5,14H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyNHALEAUTLOFBLV-HNNXBMFYSA-N
XLogP3.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 2515023
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 2629341
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 7260131
[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-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2662596
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860533
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2662432
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 95181177

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate?
The IUPAC name of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate (CID 2514964) is [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate?
The canonical SMILES for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate?
The InChIKey is NHALEAUTLOFBLV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-4-24(5-2)19-12-8-17(9-13-19)21(26)27-14-20(25)23-15(3)16-6-10-18(22)11-7-16/h6-13,15H,4-5,14H2,1-3H3,(H,23,25)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate?
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate has a molecular weight of 372.44 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate is sourced from PubChem (CID 2514964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).