2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide

C22H20Br2N4O2 — CID 3119182

IUPAC2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide
SMILESNNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Br
InChIInChI=1S/C22H20Br2N4O2/c23-15-10-11-19(27-22(30)16-8-4-5-9-18(16)24)17(12-15)21(26-13-20(29)28-25)14-6-2-1-3-7-14/h1-12,21,26H,13,25H2,(H,27,30)(H,28,29)
InChIKeyWSJWCYNZEBKQSB-UHFFFAOYSA-N
MW532.24 g/mol
LogP4.13
Rot. Bonds7

About 2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide

2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide (PubChem CID 3119182) has the molecular formula C22H20Br2N4O2 and a molecular weight of 532.24 g/mol. Its IUPAC name is 2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide
PubChem CID3119182
Molecular FormulaC22H20Br2N4O2
Molecular Weight532.24 g/mol
Exact Mass530.00
IUPAC Name2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide
SMILESNNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Br
InChIInChI=1S/C22H20Br2N4O2/c23-15-10-11-19(27-22(30)16-8-4-5-9-18(16)24)17(12-15)21(26-13-20(29)28-25)14-6-2-1-3-7-14/h1-12,21,26H,13,25H2,(H,27,30)(H,28,29)
InChIKeyWSJWCYNZEBKQSB-UHFFFAOYSA-N
XLogP4.13
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.24
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide (CID 3119182) is 2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide is NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide?
The InChIKey is WSJWCYNZEBKQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2N4O2/c23-15-10-11-19(27-22(30)16-8-4-5-9-18(16)24)17(12-15)21(26-13-20(29)28-25)14-6-2-1-3-7-14/h1-12,21,26H,13,25H2,(H,27,30)(H,28,29).
What are the key properties of 2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide?
2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide has a molecular weight of 532.24 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide is sourced from PubChem (CID 3119182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).