[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate

C21H25NO5 — CID 55416557

IUPAC[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC(C)C(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H25NO5/c1-5-15-6-9-17(10-7-15)21(24)27-14(2)20(23)22-13-16-8-11-18(25-3)19(12-16)26-4/h6-12,14H,5,13H2,1-4H3,(H,22,23)
InChIKeyZTQVRNMLDYQTSY-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.13
Rot. Bonds8

About [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate (PubChem CID 55416557) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate.

Molecular Properties

Compound Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
PubChem CID55416557
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC(C)C(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H25NO5/c1-5-15-6-9-17(10-7-15)21(24)27-14(2)20(23)22-13-16-8-11-18(25-3)19(12-16)26-4/h6-12,14H,5,13H2,1-4H3,(H,22,23)
InChIKeyZTQVRNMLDYQTSY-UHFFFAOYSA-N
XLogP3.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063287
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
CID 55441673
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570573
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664624
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061428
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 42969297
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7284268
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416046
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501487

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate?
The IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate (CID 55416557) is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate.
What is the SMILES notation for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate?
The canonical SMILES for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate is CCc1ccc(C(=O)OC(C)C(=O)NCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate?
The InChIKey is ZTQVRNMLDYQTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-5-15-6-9-17(10-7-15)21(24)27-14(2)20(23)22-13-16-8-11-18(25-3)19(12-16)26-4/h6-12,14H,5,13H2,1-4H3,(H,22,23).
What are the key properties of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate?
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate has a molecular weight of 371.43 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate is sourced from PubChem (CID 55416557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).