N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C25H26BrN3O3 — CID 126157843

IUPACN-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C(=O)N/N=C/c2ccc(-c3ccc(C)cc3Br)o2)C(C)C)c1
InChIInChI=1S/C25H26BrN3O3/c1-15(2)23(28-24(30)18-7-5-6-16(3)12-18)25(31)29-27-14-19-9-11-22(32-19)20-10-8-17(4)13-21(20)26/h5-15,23H,1-4H3,(H,28,30)(H,29,31)/b27-14+/t23-/m1/s1
InChIKeyHEANGBQDRGZMMA-VXYCCBPDSA-N
MW496.41 g/mol
LogP5.23
Rot. Bonds7

About N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 126157843) has the molecular formula C25H26BrN3O3 and a molecular weight of 496.41 g/mol. Its IUPAC name is N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID126157843
Molecular FormulaC25H26BrN3O3
Molecular Weight496.41 g/mol
Exact Mass495.12
IUPAC NameN-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C(=O)N/N=C/c2ccc(-c3ccc(C)cc3Br)o2)C(C)C)c1
InChIInChI=1S/C25H26BrN3O3/c1-15(2)23(28-24(30)18-7-5-6-16(3)12-18)25(31)29-27-14-19-9-11-22(32-19)20-10-8-17(4)13-21(20)26/h5-15,23H,1-4H3,(H,28,30)(H,29,31)/b27-14+/t23-/m1/s1
InChIKeyHEANGBQDRGZMMA-VXYCCBPDSA-N
XLogP5.23
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 55.23
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'}

Analyze N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
propan-2-yl 3-[5-[(E)-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126159935
N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 126177531
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
ethyl 2-[5-[(Z)-[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6086441
N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126233765
N-[1-[(2Z)-2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 6377948
N-[1-(2,5-dibromoanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55611381
N-[(2R)-3-methyl-1-[(2E)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6871847
4-chloro-N-[1-[2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3540108
propan-2-yl 2-[5-[(Z)-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6051742
(NE)-N-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydroxylamine
CID 50879288

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of 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) is N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](C(=O)N/N=C/c2ccc(-c3ccc(C)cc3Br)o2)C(C)C)c1.
What is the InChIKey of N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is HEANGBQDRGZMMA-VXYCCBPDSA-N. The full InChI is InChI=1S/C25H26BrN3O3/c1-15(2)23(28-24(30)18-7-5-6-16(3)12-18)25(31)29-27-14-19-9-11-22(32-19)20-10-8-17(4)13-21(20)26/h5-15,23H,1-4H3,(H,28,30)(H,29,31)/b27-14+/t23-/m1/s1.
What are the key properties of N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 496.41 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 126157843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).