[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate

C25H25NO5 — CID 42969297

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C25H25NO5/c1-18(24(27)26-16-19-9-5-3-6-10-19)31-25(28)21-13-14-22(23(15-21)29-2)30-17-20-11-7-4-8-12-20/h3-15,18H,16-17H2,1-2H3,(H,26,27)
InChIKeyHSWYXBIEVNJDQF-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.14
Rot. Bonds9

About [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate

[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 42969297) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
PubChem CID42969297
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C25H25NO5/c1-18(24(27)26-16-19-9-5-3-6-10-19)31-25(28)21-13-14-22(23(15-21)29-2)30-17-20-11-7-4-8-12-20/h3-15,18H,16-17H2,1-2H3,(H,26,27)
InChIKeyHSWYXBIEVNJDQF-UHFFFAOYSA-N
XLogP4.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.14
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
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501487
[(2S)-1-anilino-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196707
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196740
methyl 4-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 92752909
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785850
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196715
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 46617876
propan-2-yl 4-methoxy-3-phenylmethoxybenzoate
CID 82186215

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate (CID 42969297) is [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)OC(C)C(=O)NCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is HSWYXBIEVNJDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-18(24(27)26-16-19-9-5-3-6-10-19)31-25(28)21-13-14-22(23(15-21)29-2)30-17-20-11-7-4-8-12-20/h3-15,18H,16-17H2,1-2H3,(H,26,27).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate?
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 419.48 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 42969297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).