propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate

C21H25N3O4 — CID 54835426

IUPACpropyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CNc2ccc(NC(=O)CC)cc2)cc1
InChIInChI=1S/C21H25N3O4/c1-3-13-28-21(27)15-5-7-17(8-6-15)24-20(26)14-22-16-9-11-18(12-10-16)23-19(25)4-2/h5-12,22H,3-4,13-14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyCTYDGMZUFPWLKA-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.65
Rot. Bonds9

About propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate

propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate (PubChem CID 54835426) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
PubChem CID54835426
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namepropyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CNc2ccc(NC(=O)CC)cc2)cc1
InChIInChI=1S/C21H25N3O4/c1-3-13-28-21(27)15-5-7-17(8-6-15)24-20(26)14-22-16-9-11-18(12-10-16)23-19(25)4-2/h5-12,22H,3-4,13-14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyCTYDGMZUFPWLKA-UHFFFAOYSA-N
XLogP3.65
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
propyl 4-[[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]amino]benzoate
CID 54813023
propyl 4-[[2-(methylamino)acetyl]amino]benzoate
CID 54821114
propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54812704
propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
CID 54820609
propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate
CID 54812904
propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate
CID 54816569
propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate
CID 54822023
propyl 4-[[2-oxo-2-(3-propoxyanilino)ethyl]amino]benzoate
CID 54812726
propyl 4-[[2-[4-[ethyl(phenyl)carbamoyl]anilino]-2-oxoethyl]amino]benzoate
CID 54812803
propyl 4-[[2-(2-ethoxyanilino)acetyl]amino]benzoate
CID 54817296

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate (CID 54835426) is propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CNc2ccc(NC(=O)CC)cc2)cc1.
What is the InChIKey of propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate?
The InChIKey is CTYDGMZUFPWLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-13-28-21(27)15-5-7-17(8-6-15)24-20(26)14-22-16-9-11-18(12-10-16)23-19(25)4-2/h5-12,22H,3-4,13-14H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate?
propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate is sourced from PubChem (CID 54835426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).