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

C22H27NO5 — CID 19220656

IUPACbutyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C22H27NO5/c1-4-5-13-28-22(25)17-7-6-8-18(15-17)23-21(24)12-10-16-9-11-19(26-2)20(14-16)27-3/h6-9,11,14-15H,4-5,10,12-13H2,1-3H3,(H,23,24)
InChIKeyAHSYQUQEGHGPOE-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.23
Rot. Bonds10

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

butyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate (PubChem CID 19220656) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is butyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate
PubChem CID19220656
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namebutyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C22H27NO5/c1-4-5-13-28-22(25)17-7-6-8-18(15-17)23-21(24)12-10-16-9-11-19(26-2)20(14-16)27-3/h6-9,11,14-15H,4-5,10,12-13H2,1-3H3,(H,23,24)
InChIKeyAHSYQUQEGHGPOE-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

butyl 3-[4-(2-methoxyphenoxy)butanoylamino]benzoate
CID 19180963
butyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]benzoate
CID 19165843
butyl 4-[[2-[3-(3,4-dimethoxyphenyl)propanoyloxy]acetyl]amino]benzoate
CID 29199685
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 19220649
N-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 9341227
propyl 3-[3-(4-methylphenyl)propanoylamino]benzoate
CID 19220462
butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 19187871
butyl 4-[3-(2,6-dimethoxyphenyl)propanoylamino]benzoate
CID 100789605
butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 19173477
N-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)propanamide
CID 41453982
ethyl 3-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 9228232
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785

Frequently Asked Questions

What is the IUPAC name of butyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate?
The IUPAC name of butyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate (CID 19220656) is butyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate.
What is the SMILES notation for butyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate?
The canonical SMILES for butyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate is CCCCOC(=O)c1cccc(NC(=O)CCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of butyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate?
The InChIKey is AHSYQUQEGHGPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-4-5-13-28-22(25)17-7-6-8-18(15-17)23-21(24)12-10-16-9-11-19(26-2)20(14-16)27-3/h6-9,11,14-15H,4-5,10,12-13H2,1-3H3,(H,23,24).
What are the key properties of butyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate?
butyl 3-[3-(3,4-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 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate is sourced from PubChem (CID 19220656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).