butyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate

C21H26N2O5 — CID 9084168

IUPACbutyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NCC(=O)Nc2cc(OC)ccc2OC)cc1
InChIInChI=1S/C21H26N2O5/c1-4-5-12-28-21(25)15-6-8-16(9-7-15)22-14-20(24)23-18-13-17(26-2)10-11-19(18)27-3/h6-11,13,22H,4-5,12,14H2,1-3H3,(H,23,24)
InChIKeyMHLODRHZPIAAHC-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.71
Rot. Bonds10

About butyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate

butyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate (PubChem CID 9084168) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is butyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate
PubChem CID9084168
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namebutyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NCC(=O)Nc2cc(OC)ccc2OC)cc1
InChIInChI=1S/C21H26N2O5/c1-4-5-12-28-21(25)15-6-8-16(9-7-15)22-14-20(24)23-18-13-17(26-2)10-11-19(18)27-3/h6-11,13,22H,4-5,12,14H2,1-3H3,(H,23,24)
InChIKeyMHLODRHZPIAAHC-UHFFFAOYSA-N
XLogP3.71
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-(4-propoxyanilino)acetamide
CID 54820345
4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 54840532
2-[4-(difluoromethoxy)anilino]-N-(2,5-dimethoxyphenyl)acetamide
CID 36585879
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
propyl 4-[[2-(2-butoxyanilino)-2-oxoethyl]amino]benzoate
CID 54812902
N-(2,5-dimethoxyphenyl)-2-(3,4,5-trimethoxyanilino)acetamide
CID 51178370
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009646
2-[4-(diethylsulfamoyl)anilino]-N-(2,5-dimethoxyphenyl)acetamide
CID 9084037
2-(3-bromo-4-methylanilino)-N-(2,5-dimethoxyphenyl)acetamide
CID 109008943
butyl 4-[[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]amino]benzoate
CID 35270961
butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate
CID 7984511
N-(2,5-dimethoxyphenyl)-2-(heptylamino)acetamide
CID 54814780

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate (CID 9084168) is butyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate is CCCCOC(=O)c1ccc(NCC(=O)Nc2cc(OC)ccc2OC)cc1.
What is the InChIKey of butyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is MHLODRHZPIAAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-4-5-12-28-21(25)15-6-8-16(9-7-15)22-14-20(24)23-18-13-17(26-2)10-11-19(18)27-3/h6-11,13,22H,4-5,12,14H2,1-3H3,(H,23,24).
What are the key properties of butyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate?
butyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 386.45 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 9084168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).