butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate

C22H27NO5 — CID 100789605

IUPACbutyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCc2c(OC)cccc2OC)cc1
InChIInChI=1S/C22H27NO5/c1-4-5-15-28-22(25)16-9-11-17(12-10-16)23-21(24)14-13-18-19(26-2)7-6-8-20(18)27-3/h6-12H,4-5,13-15H2,1-3H3,(H,23,24)
InChIKeyYJRYJIJCUCWFPG-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.23
Rot. Bonds10

About butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate

butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate (PubChem CID 100789605) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate
PubChem CID100789605
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namebutyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCc2c(OC)cccc2OC)cc1
InChIInChI=1S/C22H27NO5/c1-4-5-15-28-22(25)16-9-11-17(12-10-16)23-21(24)14-13-18-19(26-2)7-6-8-20(18)27-3/h6-12H,4-5,13-15H2,1-3H3,(H,23,24)
InChIKeyYJRYJIJCUCWFPG-UHFFFAOYSA-N
XLogP4.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethoxyphenyl)-N-(4-ethylphenyl)propanamide
CID 100789404
butyl 4-(decanoylamino)benzoate
CID 3404776
3-(2,6-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 100789389
butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 40883460
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[[2-[2-(dimethylcarbamoyl)-6-methoxyphenoxy]acetyl]amino]benzoate
CID 55865373
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate
CID 4550624
butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate
CID 108807478
butyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175455
butyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate
CID 19220656
butyl 3-[4-(2-methoxyphenoxy)butanoylamino]benzoate
CID 19180963

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate?
The IUPAC name of butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate (CID 100789605) is butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate.
What is the SMILES notation for butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate?
The canonical SMILES for butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCc2c(OC)cccc2OC)cc1.
What is the InChIKey of butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate?
The InChIKey is YJRYJIJCUCWFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-4-5-15-28-22(25)16-9-11-17(12-10-16)23-21(24)14-13-18-19(26-2)7-6-8-20(18)27-3/h6-12H,4-5,13-15H2,1-3H3,(H,23,24).
What are the key properties of butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate?
butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate has a molecular weight of 385.46 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate is sourced from PubChem (CID 100789605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).