[2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

C19H18BrClN2O4 — CID 2389750

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H18BrClN2O4/c20-14-5-9-16(10-6-14)23-17(24)12-27-18(25)2-1-11-22-19(26)13-3-7-15(21)8-4-13/h3-10H,1-2,11-12H2,(H,22,26)(H,23,24)
InChIKeyFPALGGLOPKQMJP-UHFFFAOYSA-N
MW453.72 g/mol
LogP3.79
Rot. Bonds8

About [2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

[2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 2389750) has the molecular formula C19H18BrClN2O4 and a molecular weight of 453.72 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID2389750
Molecular FormulaC19H18BrClN2O4
Molecular Weight453.72 g/mol
Exact Mass452.01
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H18BrClN2O4/c20-14-5-9-16(10-6-14)23-17(24)12-27-18(25)2-1-11-22-19(26)13-3-7-15(21)8-4-13/h3-10H,1-2,11-12H2,(H,22,26)(H,23,24)
InChIKeyFPALGGLOPKQMJP-UHFFFAOYSA-N
XLogP3.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.72
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 2389750) is [2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is FPALGGLOPKQMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN2O4/c20-14-5-9-16(10-6-14)23-17(24)12-27-18(25)2-1-11-22-19(26)13-3-7-15(21)8-4-13/h3-10H,1-2,11-12H2,(H,22,26)(H,23,24).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
[2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 453.72 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 2389750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).