2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide

C28H23BrN4O3 — CID 155524796

IUPAC2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide
SMILESO=C(CC(c1ccc(Br)cc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1
InChIInChI=1S/C28H23BrN4O3/c29-21-14-12-19(13-15-21)22(18-23(34)20-8-2-1-3-9-20)26(27(35)32-24-10-4-6-16-30-24)28(36)33-25-11-5-7-17-31-25/h1-17,22,26H,18H2,(H,30,32,35)(H,31,33,36)
InChIKeyXTZOOKCOELESLE-UHFFFAOYSA-N
MW543.42 g/mol
LogP5.49
Rot. Bonds9

About 2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide

2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide (PubChem CID 155524796) has the molecular formula C28H23BrN4O3 and a molecular weight of 543.42 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide
PubChem CID155524796
Molecular FormulaC28H23BrN4O3
Molecular Weight543.42 g/mol
Exact Mass542.10
IUPAC Name2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide
SMILESO=C(CC(c1ccc(Br)cc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1
InChIInChI=1S/C28H23BrN4O3/c29-21-14-12-19(13-15-21)22(18-23(34)20-8-2-1-3-9-20)26(27(35)32-24-10-4-6-16-30-24)28(36)33-25-11-5-7-17-31-25/h1-17,22,26H,18H2,(H,30,32,35)(H,31,33,36)
InChIKeyXTZOOKCOELESLE-UHFFFAOYSA-N
XLogP5.49
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.42
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide?
The IUPAC name of 2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide (CID 155524796) is 2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide.
What is the SMILES notation for 2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide?
The canonical SMILES for 2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide is O=C(CC(c1ccc(Br)cc1)C(C(=O)Nc1ccccn1)C(=O)Nc1ccccn1)c1ccccc1.
What is the InChIKey of 2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide?
The InChIKey is XTZOOKCOELESLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN4O3/c29-21-14-12-19(13-15-21)22(18-23(34)20-8-2-1-3-9-20)26(27(35)32-24-10-4-6-16-30-24)28(36)33-25-11-5-7-17-31-25/h1-17,22,26H,18H2,(H,30,32,35)(H,31,33,36).
What are the key properties of 2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide?
2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide has a molecular weight of 543.42 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-N,N'-dipyridin-2-ylpropanediamide is sourced from PubChem (CID 155524796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).