[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate

C22H23N3O6 — CID 2523137

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCOc1cc(NC(=O)COC(=O)CCc2nc(=O)c3ccccc3n2C)cc(OC)c1
InChIInChI=1S/C22H23N3O6/c1-25-18-7-5-4-6-17(18)22(28)24-19(25)8-9-21(27)31-13-20(26)23-14-10-15(29-2)12-16(11-14)30-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,23,26)
InChIKeySMLRXYZIGBGAOP-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.07
Rot. Bonds8

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 2523137) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID2523137
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCOc1cc(NC(=O)COC(=O)CCc2nc(=O)c3ccccc3n2C)cc(OC)c1
InChIInChI=1S/C22H23N3O6/c1-25-18-7-5-4-6-17(18)22(28)24-19(25)8-9-21(27)31-13-20(26)23-14-10-15(29-2)12-16(11-14)30-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,23,26)
InChIKeySMLRXYZIGBGAOP-UHFFFAOYSA-N
XLogP2.07
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46627435
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(2-ethoxyphenoxy)butanoate
CID 42965974
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(2-hydroxyphenoxy)acetate
CID 23883804
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2544790
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484664
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 38178587
N-(3,5-dimethoxyphenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 30878815
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 30394539
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55476478
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782984
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081
N-(3,5-dimethoxyphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 4905328

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate (CID 2523137) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate is COc1cc(NC(=O)COC(=O)CCc2nc(=O)c3ccccc3n2C)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is SMLRXYZIGBGAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-25-18-7-5-4-6-17(18)22(28)24-19(25)8-9-21(27)31-13-20(26)23-14-10-15(29-2)12-16(11-14)30-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,23,26).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 425.44 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 2523137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).