propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate

C19H21ClN2O3 — CID 54816569

IUPACpropyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CNc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C19H21ClN2O3/c1-3-10-25-19(24)14-5-8-15(9-6-14)22-18(23)12-21-16-7-4-13(2)17(20)11-16/h4-9,11,21H,3,10,12H2,1-2H3,(H,22,23)
InChIKeyDEMPVFFPBNCOIK-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.27
Rot. Bonds7

About propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate

propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate (PubChem CID 54816569) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate
PubChem CID54816569
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Namepropyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CNc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C19H21ClN2O3/c1-3-10-25-19(24)14-5-8-15(9-6-14)22-18(23)12-21-16-7-4-13(2)17(20)11-16/h4-9,11,21H,3,10,12H2,1-2H3,(H,22,23)
InChIKeyDEMPVFFPBNCOIK-UHFFFAOYSA-N
XLogP4.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
CID 54835426
4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzamide
CID 46537886
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
propyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate
CID 54838891
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
propyl 4-[[2-(methylamino)acetyl]amino]benzoate
CID 54821114
propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54812704
2-(3-chloro-4-methylanilino)-N-(3-propoxyphenyl)acetamide
CID 54815945
propyl 4-[[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]amino]benzoate
CID 54813023
ethyl 4-[[2-(3,5-dichloroanilino)acetyl]amino]benzoate
CID 109011040
propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
CID 54820609
2-(3-chloro-4-methylanilino)acetohydrazide
CID 865656

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate (CID 54816569) is propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CNc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate?
The InChIKey is DEMPVFFPBNCOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-3-10-25-19(24)14-5-8-15(9-6-14)22-18(23)12-21-16-7-4-13(2)17(20)11-16/h4-9,11,21H,3,10,12H2,1-2H3,(H,22,23).
What are the key properties of propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate?
propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate has a molecular weight of 360.84 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 54816569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).