[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate

C21H25NO5 — CID 55365140

IUPAC[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
SMILESCCCC(NC(=O)COC(=O)c1c(OC)cccc1OC)c1ccccc1
InChIInChI=1S/C21H25NO5/c1-4-9-16(15-10-6-5-7-11-15)22-19(23)14-27-21(24)20-17(25-2)12-8-13-18(20)26-3/h5-8,10-13,16H,4,9,14H2,1-3H3,(H,22,23)
InChIKeyOUHVRRABJDSRPZ-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.52
Rot. Bonds9

About [2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate

[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate (PubChem CID 55365140) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
PubChem CID55365140
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
SMILESCCCC(NC(=O)COC(=O)c1c(OC)cccc1OC)c1ccccc1
InChIInChI=1S/C21H25NO5/c1-4-9-16(15-10-6-5-7-11-15)22-19(23)14-27-21(24)20-17(25-2)12-8-13-18(20)26-3/h5-8,10-13,16H,4,9,14H2,1-3H3,(H,22,23)
InChIKeyOUHVRRABJDSRPZ-UHFFFAOYSA-N
XLogP3.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8513496
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55366060
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 7522196
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7646335
[2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 55368001
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
CID 7491086
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate
CID 7594646
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927590
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(2-chlorophenoxy)acetate
CID 7519105

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate (CID 55365140) is [2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate is CCCC(NC(=O)COC(=O)c1c(OC)cccc1OC)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate?
The InChIKey is OUHVRRABJDSRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-4-9-16(15-10-6-5-7-11-15)22-19(23)14-27-21(24)20-17(25-2)12-8-13-18(20)26-3/h5-8,10-13,16H,4,9,14H2,1-3H3,(H,22,23).
What are the key properties of [2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate?
[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate has a molecular weight of 371.43 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 55365140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).