methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate

C23H22N2O4 — CID 109041391

IUPACmethyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCNc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C23H22N2O4/c1-28-23(27)17-6-5-7-19(16-17)25-22(26)14-15-24-18-10-12-21(13-11-18)29-20-8-3-2-4-9-20/h2-13,16,24H,14-15H2,1H3,(H,25,26)
InChIKeyDKOONLROGPQNQQ-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.71
Rot. Bonds8

About methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate

methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate (PubChem CID 109041391) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate
PubChem CID109041391
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Namemethyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCNc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C23H22N2O4/c1-28-23(27)17-6-5-7-19(16-17)25-22(26)14-15-24-18-10-12-21(13-11-18)29-20-8-3-2-4-9-20/h2-13,16,24H,14-15H2,1H3,(H,25,26)
InChIKeyDKOONLROGPQNQQ-UHFFFAOYSA-N
XLogP4.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-3-(4-phenoxyanilino)propanamide
CID 109039635
3-(4-methoxyanilino)-N-(4-phenoxyphenyl)propanamide
CID 109039699
methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate
CID 109038691
N-(3-acetylphenyl)-2-(4-phenoxyanilino)acetamide
CID 109009860
methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040726
3-(3-chloroanilino)-N-(4-phenoxyphenyl)propanamide
CID 109038068
methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate
CID 109041389
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate
CID 109041463
N-(3-chloro-4-fluorophenyl)-3-(4-phenoxyanilino)propanamide
CID 109038759
methyl 3-[[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 109034018
methyl 3-(4-benzamidobutanoylamino)benzoate
CID 39769177

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate (CID 109041391) is methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCNc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate?
The InChIKey is DKOONLROGPQNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-28-23(27)17-6-5-7-19(16-17)25-22(26)14-15-24-18-10-12-21(13-11-18)29-20-8-3-2-4-9-20/h2-13,16,24H,14-15H2,1H3,(H,25,26).
What are the key properties of methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate?
methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-phenoxyanilino)propanoylamino]benzoate is sourced from PubChem (CID 109041391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).