[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate

C19H20N2O7 — CID 8678401

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(OCC(N)=O)cc2)cc1OC
InChIInChI=1S/C19H20N2O7/c1-25-15-8-5-13(9-16(15)26-2)21-18(23)11-28-19(24)12-3-6-14(7-4-12)27-10-17(20)22/h3-9H,10-11H2,1-2H3,(H2,20,22)(H,21,23)
InChIKeyBPSLVMIPTZMLHP-UHFFFAOYSA-N
MW388.38 g/mol
LogP1.36
Rot. Bonds9

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 8678401) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID8678401
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(OCC(N)=O)cc2)cc1OC
InChIInChI=1S/C19H20N2O7/c1-25-15-8-5-13(9-16(15)26-2)21-18(23)11-28-19(24)12-3-6-14(7-4-12)27-10-17(20)22/h3-9H,10-11H2,1-2H3,(H2,20,22)(H,21,23)
InChIKeyBPSLVMIPTZMLHP-UHFFFAOYSA-N
XLogP1.36
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate
CID 7984511
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678570
[2-(4-ethoxyanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558714
[2-(4-methoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110421
2-(4-bromophenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 2303718
[2-(3-fluoroanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678537
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538970
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679132
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616
(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308946

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate (CID 8678401) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate is COc1ccc(NC(=O)COC(=O)c2ccc(OCC(N)=O)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is BPSLVMIPTZMLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-25-15-8-5-13(9-16(15)26-2)21-18(23)11-28-19(24)12-3-6-14(7-4-12)27-10-17(20)22/h3-9H,10-11H2,1-2H3,(H2,20,22)(H,21,23).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 388.38 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 8678401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).