[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate

C20H23NO3 — CID 6915016

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c1-15-8-12-18(13-9-15)20(23)24-14-19(22)21-16(2)10-11-17-6-4-3-5-7-17/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,21,22)
InChIKeyDHXBYBNDQFPNHA-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.29
Rot. Bonds7

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate (PubChem CID 6915016) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
PubChem CID6915016
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c1-15-8-12-18(13-9-15)20(23)24-14-19(22)21-16(2)10-11-17-6-4-3-5-7-17/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,21,22)
InChIKeyDHXBYBNDQFPNHA-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-chlorobenzoate
CID 2365167
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-bromobenzoate
CID 2625768
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 18777344
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-acetamidobenzoate
CID 7654302
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(trifluoromethyl)benzoate
CID 71823627
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] naphthalene-2-carboxylate
CID 2507620
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-methylphenoxy)acetate
CID 95795801
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-hydroxybenzoate
CID 7483706
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 3-acetamidobenzoate
CID 2582249
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methylbenzoate
CID 55397418
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648245
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648239

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate (CID 6915016) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate?
The InChIKey is DHXBYBNDQFPNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-15-8-12-18(13-9-15)20(23)24-14-19(22)21-16(2)10-11-17-6-4-3-5-7-17/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,21,22).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate has a molecular weight of 325.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate is sourced from PubChem (CID 6915016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).