[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate

C21H24ClNO5 — CID 55366060

IUPAC[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCCCC(NC(=O)COC(=O)c1cc(Cl)c(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C21H24ClNO5/c1-4-8-17(14-9-6-5-7-10-14)23-19(24)13-28-21(25)15-11-16(22)20(27-3)18(12-15)26-2/h5-7,9-12,17H,4,8,13H2,1-3H3,(H,23,24)
InChIKeyJRZUUCBBAKTQLF-UHFFFAOYSA-N
MW405.88 g/mol
LogP4.17
Rot. Bonds9

About [2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate

[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 55366060) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID55366060
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCCCC(NC(=O)COC(=O)c1cc(Cl)c(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C21H24ClNO5/c1-4-8-17(14-9-6-5-7-10-14)23-19(24)13-28-21(25)15-11-16(22)20(27-3)18(12-15)26-2/h5-7,9-12,17H,4,8,13H2,1-3H3,(H,23,24)
InChIKeyJRZUUCBBAKTQLF-UHFFFAOYSA-N
XLogP4.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 8565935
[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 9457834
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
[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] 2,6-dimethoxybenzoate
CID 55365140
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 9457812
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-(propylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 17497937
[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 18074008
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate
CID 7594531

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate (CID 55366060) is [2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate is CCCC(NC(=O)COC(=O)c1cc(Cl)c(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is JRZUUCBBAKTQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-4-8-17(14-9-6-5-7-10-14)23-19(24)13-28-21(25)15-11-16(22)20(27-3)18(12-15)26-2/h5-7,9-12,17H,4,8,13H2,1-3H3,(H,23,24).
What are the key properties of [2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate?
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 405.88 g/mol, XLogP of 4.17, 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] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 55366060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).