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

C22H20Br2N4O2 — CID 2870413

IUPAC4-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide
SMILESNNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H20Br2N4O2/c23-16-8-6-15(7-9-16)22(30)27-19-11-10-17(24)12-18(19)21(26-13-20(29)28-25)14-4-2-1-3-5-14/h1-12,21,26H,13,25H2,(H,27,30)(H,28,29)
InChIKeyDENLYTNLJZEOBE-UHFFFAOYSA-N
MW532.24 g/mol
LogP4.13
Rot. Bonds7

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

4-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide (PubChem CID 2870413) has the molecular formula C22H20Br2N4O2 and a molecular weight of 532.24 g/mol. Its IUPAC name is 4-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide
PubChem CID2870413
Molecular FormulaC22H20Br2N4O2
Molecular Weight532.24 g/mol
Exact Mass530.00
IUPAC Name4-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide
SMILESNNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H20Br2N4O2/c23-16-8-6-15(7-9-16)22(30)27-19-11-10-17(24)12-18(19)21(26-13-20(29)28-25)14-4-2-1-3-5-14/h1-12,21,26H,13,25H2,(H,27,30)(H,28,29)
InChIKeyDENLYTNLJZEOBE-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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Related Compounds

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CID 6472450
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CID 3119182
(S)-N-(1-(4-bromophenyl)ethyl)-2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)acetamide
CID 27783537
N-[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-4-bromo-benzamide
CID 1104901
N-[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-3-piperidin-1-yl-propionamide
CID 1119300
N-[(2-Benzoyl-4-bromo-phenylcarbamoyl)-methyl]-benzamide
CID 1357605
Methyl 2-(((2-benzamido-5-bromophenyl)(phenyl)methyl)amino)acetate
CID 2857769
Methyl 2-(((5-bromo-2-(2-bromobenzamido)phenyl)(phenyl)methyl)amino)acetate
CID 2857858
Ethyl 2-{[(2-benzamido-5-bromophenyl)(phenyl)methyl]amino}acetate
CID 2861880
7-Bromo-4-(2,6-difluorobenzoyl)-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
CID 3304461
N-{4-Bromo-2-[(hydrazinocarbonylmethyl-amino)-phenyl-methyl]-phenyl}-3-chloro-benzamide
CID 3432685
7-bromo-4-(2,6-difluorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4292506

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide (CID 2870413) is 4-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide is NNC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide?
The InChIKey is DENLYTNLJZEOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2N4O2/c23-16-8-6-15(7-9-16)22(30)27-19-11-10-17(24)12-18(19)21(26-13-20(29)28-25)14-4-2-1-3-5-14/h1-12,21,26H,13,25H2,(H,27,30)(H,28,29).
What are the key properties of 4-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide?
4-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 4-bromo-N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]benzamide is sourced from PubChem (CID 2870413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).