[2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate

C21H24N2O4 — CID 18195635

IUPAC[2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCC(=O)NCC(C)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O4/c1-15(18-6-4-3-5-7-18)12-23-20(25)14-27-21(26)19-10-8-17(9-11-19)13-22-16(2)24/h3-11,15H,12-14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyAPNQUZGEMNIWBT-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.40
Rot. Bonds8

About [2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate

[2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate (PubChem CID 18195635) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate
PubChem CID18195635
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCC(=O)NCC(C)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O4/c1-15(18-6-4-3-5-7-18)12-23-20(25)14-27-21(26)19-10-8-17(9-11-19)13-22-16(2)24/h3-11,15H,12-14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyAPNQUZGEMNIWBT-UHFFFAOYSA-N
XLogP2.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-methylbenzoate
CID 7971711
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133512
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate
CID 7716956
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-bromofuran-2-carboxylate
CID 7716846
[2-(ethylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195545
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,5-dimethylbenzoate
CID 8535856
[2-(methylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195544
[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538197
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679735
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 6-chloropyridine-3-carboxylate
CID 8017449
[2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195539
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595614

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate?
The IUPAC name of [2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate (CID 18195635) is [2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate?
The canonical SMILES for [2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate is CC(=O)NCc1ccc(C(=O)OCC(=O)NCC(C)c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate?
The InChIKey is APNQUZGEMNIWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15(18-6-4-3-5-7-18)12-23-20(25)14-27-21(26)19-10-8-17(9-11-19)13-22-16(2)24/h3-11,15H,12-14H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of [2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate?
[2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate has a molecular weight of 368.43 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 18195635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).