[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

C25H33NO5 — CID 16501550

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(C)CCc2ccccc2)ccc1OCCC(C)C
InChIInChI=1S/C25H33NO5/c1-18(2)14-15-30-22-13-12-21(16-23(22)29-4)25(28)31-17-24(27)26-19(3)10-11-20-8-6-5-7-9-20/h5-9,12-13,16,18-19H,10-11,14-15,17H2,1-4H3,(H,26,27)
InChIKeyBIJNIUFKPGSPEJ-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.41
Rot. Bonds12

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 16501550) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID16501550
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(C)CCc2ccccc2)ccc1OCCC(C)C
InChIInChI=1S/C25H33NO5/c1-18(2)14-15-30-22-13-12-21(16-23(22)29-4)25(28)31-17-24(27)26-19(3)10-11-20-8-6-5-7-9-20/h5-9,12-13,16,18-19H,10-11,14-15,17H2,1-4H3,(H,26,27)
InChIKeyBIJNIUFKPGSPEJ-UHFFFAOYSA-N
XLogP4.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate with MolForge

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Related Compounds

methyl 3-methoxy-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethoxy]benzoate
CID 17438151
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501403
[2-oxo-2-(propan-2-ylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 55306280
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] naphthalene-2-carboxylate
CID 2507620
[2-oxo-2-(2-phenylanilino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501437
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylbenzoate
CID 6915016
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-hydroxybenzoate
CID 7483706
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501487
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 18777344
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-bromobenzoate
CID 2625768
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-chlorobenzoate
CID 2365167
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390015

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (CID 16501550) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)OCC(=O)NC(C)CCc2ccccc2)ccc1OCCC(C)C.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is BIJNIUFKPGSPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-18(2)14-15-30-22-13-12-21(16-23(22)29-4)25(28)31-17-24(27)26-19(3)10-11-20-8-6-5-7-9-20/h5-9,12-13,16,18-19H,10-11,14-15,17H2,1-4H3,(H,26,27).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 427.54 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 16501550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).