N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide

C22H19BrClN3O3 — CID 126177531

IUPACN-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide
SMILESCc1ccc(-c2ccc(/C=N\NC(=O)[C@@H](C)NC(=O)c3ccccc3Cl)o2)c(Br)c1
InChIInChI=1S/C22H19BrClN3O3/c1-13-7-9-16(18(23)11-13)20-10-8-15(30-20)12-25-27-21(28)14(2)26-22(29)17-5-3-4-6-19(17)24/h3-12,14H,1-2H3,(H,26,29)(H,27,28)/b25-12-/t14-/m1/s1
InChIKeyZQAXRKLAOLBBOB-QTYGBZKPSA-N
MW488.77 g/mol
LogP4.94
Rot. Bonds6

About N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide

N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide (PubChem CID 126177531) has the molecular formula C22H19BrClN3O3 and a molecular weight of 488.77 g/mol. Its IUPAC name is N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide
PubChem CID126177531
Molecular FormulaC22H19BrClN3O3
Molecular Weight488.77 g/mol
Exact Mass487.03
IUPAC NameN-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide
SMILESCc1ccc(-c2ccc(/C=N\NC(=O)[C@@H](C)NC(=O)c3ccccc3Cl)o2)c(Br)c1
InChIInChI=1S/C22H19BrClN3O3/c1-13-7-9-16(18(23)11-13)20-10-8-15(30-20)12-25-27-21(28)14(2)26-22(29)17-5-3-4-6-19(17)24/h3-12,14H,1-2H3,(H,26,29)(H,27,28)/b25-12-/t14-/m1/s1
InChIKeyZQAXRKLAOLBBOB-QTYGBZKPSA-N
XLogP4.94
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.77
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 126163480
2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 126174761
N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 126157843
N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide
CID 126175414
2-chloro-N-[1-[2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3506541
2-bromo-N-[(Z)-[5-(2,4,5-trichlorophenyl)furan-2-yl]methylideneamino]benzamide
CID 41339727
2-[5-[(Z)-[[(2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]propanoyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126170071
N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126233765
N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060910
2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 126164900
N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide
CID 5457788
2-chloro-4-methyl-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7373569

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide (CID 126177531) is N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide is Cc1ccc(-c2ccc(/C=N\NC(=O)[C@@H](C)NC(=O)c3ccccc3Cl)o2)c(Br)c1.
What is the InChIKey of N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide?
The InChIKey is ZQAXRKLAOLBBOB-QTYGBZKPSA-N. The full InChI is InChI=1S/C22H19BrClN3O3/c1-13-7-9-16(18(23)11-13)20-10-8-15(30-20)12-25-27-21(28)14(2)26-22(29)17-5-3-4-6-19(17)24/h3-12,14H,1-2H3,(H,26,29)(H,27,28)/b25-12-/t14-/m1/s1.
What are the key properties of N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide?
N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide has a molecular weight of 488.77 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 126177531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).