[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate

C21H25NO5 — CID 2674350

IUPAC[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1cc(OC)c(C)c(OC)c1)c1ccccc1
InChIInChI=1S/C21H25NO5/c1-6-22(17-10-8-7-9-11-17)20(23)15(3)27-21(24)16-12-18(25-4)14(2)19(13-16)26-5/h7-13,15H,6H2,1-5H3/t15-/m0/s1
InChIKeyDFAXACXGHAEWCQ-HNNXBMFYSA-N
MW371.43 g/mol
LogP3.61
Rot. Bonds7

About [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate

[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate (PubChem CID 2674350) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
PubChem CID2674350
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
SMILESCCN(C(=O)[C@H](C)OC(=O)c1cc(OC)c(C)c(OC)c1)c1ccccc1
InChIInChI=1S/C21H25NO5/c1-6-22(17-10-8-7-9-11-17)20(23)15(3)27-21(24)16-12-18(25-4)14(2)19(13-16)26-5/h7-13,15H,6H2,1-5H3/t15-/m0/s1
InChIKeyDFAXACXGHAEWCQ-HNNXBMFYSA-N
XLogP3.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 2673794
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2674348
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958597
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385854
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572185
(2S)-N-ethyl-2-phenoxy-N-phenylpropanamide
CID 670227
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673800
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673801
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275983
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194602
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783257
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 2639961

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate?
The IUPAC name of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate (CID 2674350) is [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate.
What is the SMILES notation for [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate?
The canonical SMILES for [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate is CCN(C(=O)[C@H](C)OC(=O)c1cc(OC)c(C)c(OC)c1)c1ccccc1.
What is the InChIKey of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate?
The InChIKey is DFAXACXGHAEWCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-6-22(17-10-8-7-9-11-17)20(23)15(3)27-21(24)16-12-18(25-4)14(2)19(13-16)26-5/h7-13,15H,6H2,1-5H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate?
[(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate has a molecular weight of 371.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate is sourced from PubChem (CID 2674350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).