propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate

C18H19BrN2O3 — CID 54810937

IUPACpropyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2O3/c1-2-11-24-18(23)13-3-7-16(8-4-13)21-17(22)12-20-15-9-5-14(19)6-10-15/h3-10,20H,2,11-12H2,1H3,(H,21,22)
InChIKeyBFEUYSNKQQKQDL-UHFFFAOYSA-N
MW391.27 g/mol
LogP4.07
Rot. Bonds7

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

propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate (PubChem CID 54810937) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
PubChem CID54810937
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Namepropyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2O3/c1-2-11-24-18(23)13-3-7-16(8-4-13)21-17(22)12-20-15-9-5-14(19)6-10-15/h3-10,20H,2,11-12H2,1H3,(H,21,22)
InChIKeyBFEUYSNKQQKQDL-UHFFFAOYSA-N
XLogP4.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.07
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
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
4-[[2-(4-bromoanilino)acetyl]amino]-N-propylbenzamide
CID 54811079

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate (CID 54810937) is propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CNc2ccc(Br)cc2)cc1.
What is the InChIKey of propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate?
The InChIKey is BFEUYSNKQQKQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-2-11-24-18(23)13-3-7-16(8-4-13)21-17(22)12-20-15-9-5-14(19)6-10-15/h3-10,20H,2,11-12H2,1H3,(H,21,22).
What are the key properties of propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate?
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate has a molecular weight of 391.27 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate is sourced from PubChem (CID 54810937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).