[2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate

C25H25NO5 — CID 42964833

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cccc(C)c2C)ccc1OCc1ccccc1
InChIInChI=1S/C25H25NO5/c1-17-8-7-11-21(18(17)2)26-24(27)16-31-25(28)20-12-13-22(23(14-20)29-3)30-15-19-9-5-4-6-10-19/h4-14H,15-16H2,1-3H3,(H,26,27)
InChIKeyXPXXDUMPOIQGTD-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.69
Rot. Bonds8

About [2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 42964833) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
PubChem CID42964833
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cccc(C)c2C)ccc1OCc1ccccc1
InChIInChI=1S/C25H25NO5/c1-17-8-7-11-21(18(17)2)26-24(27)16-31-25(28)20-12-13-22(23(14-20)29-3)30-15-19-9-5-4-6-10-19/h4-14H,15-16H2,1-3H3,(H,26,27)
InChIKeyXPXXDUMPOIQGTD-UHFFFAOYSA-N
XLogP4.69
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 724451
(2-anilino-2-oxoethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 7196850
[2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 42964839
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960602
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960600
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 42964823
[2-oxo-2-(propan-2-ylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 55306280
N-(2,3-dimethylphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 9434477
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558697
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973553
[2-(2-benzoylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 7766787
[2-(2-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607046

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate (CID 42964833) is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2cccc(C)c2C)ccc1OCc1ccccc1.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is XPXXDUMPOIQGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-17-8-7-11-21(18(17)2)26-24(27)16-31-25(28)20-12-13-22(23(14-20)29-3)30-15-19-9-5-4-6-10-19/h4-14H,15-16H2,1-3H3,(H,26,27).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 419.48 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 42964833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).