2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate

C21H17BrN2O3 — CID 21237364

IUPAC2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate
SMILESO=C(OCCN(C(=O)c1ccncc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O3/c22-18-8-6-17(7-9-18)21(26)27-15-14-24(19-4-2-1-3-5-19)20(25)16-10-12-23-13-11-16/h1-13H,14-15H2
InChIKeyOASAANJHCMVLFK-UHFFFAOYSA-N
MW425.28 g/mol
LogP4.35
Rot. Bonds6

About 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate

2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate (PubChem CID 21237364) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate.

Molecular Properties

Compound Name2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate
PubChem CID21237364
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate
SMILESO=C(OCCN(C(=O)c1ccncc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H17BrN2O3/c22-18-8-6-17(7-9-18)21(26)27-15-14-24(19-4-2-1-3-5-19)20(25)16-10-12-23-13-11-16/h1-13H,14-15H2
InChIKeyOASAANJHCMVLFK-UHFFFAOYSA-N
XLogP4.35
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate?
The IUPAC name of 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate (CID 21237364) is 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate.
What is the SMILES notation for 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate?
The canonical SMILES for 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate is O=C(OCCN(C(=O)c1ccncc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate?
The InChIKey is OASAANJHCMVLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c22-18-8-6-17(7-9-18)21(26)27-15-14-24(19-4-2-1-3-5-19)20(25)16-10-12-23-13-11-16/h1-13H,14-15H2.
What are the key properties of 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate?
2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate has a molecular weight of 425.28 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(pyridine-4-carbonyl)anilino]ethyl 4-bromobenzoate is sourced from PubChem (CID 21237364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).