N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide

C34H36FN3O2 — CID 123733000

IUPACN-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide
SMILESC=C(Cc1cccc(C(=O)NCCC(=C)c2cc(F)c(C)cc2N)c1)/N=C(\C=CC(C)=O)c1cccc(CC)c1
InChIInChI=1S/C34H36FN3O2/c1-6-26-9-7-11-28(19-26)33(14-13-25(5)39)38-24(4)18-27-10-8-12-29(20-27)34(40)37-16-15-22(2)30-21-31(35)23(3)17-32(30)36/h7-14,17,19-21H,2,4,6,15-16,18,36H2,1,3,5H3,(H,37,40)/b14-13?,38-33+
InChIKeyXPDOMRRUGPVTCG-OGKKQJDCSA-N
MW537.68 g/mol
LogP6.80
Rot. Bonds12

About N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide

N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide (PubChem CID 123733000) has the molecular formula C34H36FN3O2 and a molecular weight of 537.68 g/mol. Its IUPAC name is N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide.

Molecular Properties

Compound NameN-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide
PubChem CID123733000
Molecular FormulaC34H36FN3O2
Molecular Weight537.68 g/mol
Exact Mass537.28
IUPAC NameN-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide
SMILESC=C(Cc1cccc(C(=O)NCCC(=C)c2cc(F)c(C)cc2N)c1)/N=C(\C=CC(C)=O)c1cccc(CC)c1
InChIInChI=1S/C34H36FN3O2/c1-6-26-9-7-11-28(19-26)33(14-13-25(5)39)38-24(4)18-27-10-8-12-29(20-27)34(40)37-16-15-22(2)30-21-31(35)23(3)17-32(30)36/h7-14,17,19-21H,2,4,6,15-16,18,36H2,1,3,5H3,(H,37,40)/b14-13?,38-33+
InChIKeyXPDOMRRUGPVTCG-OGKKQJDCSA-N
XLogP6.80
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide 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

3-amino-N-(3-ethylphenyl)-4-methylbenzamide
CID 16793362
N-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111043687
N-[1-(3-ethylphenyl)ethenyl]-3-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-N'-[2-methyl-5-(2-oxopropyl)phenyl]propanimidamide
CID 129203723
3-fluoro-N-[2-[[3-(methoxymethyl)benzoyl]amino]ethyl]-4-methylbenzamide
CID 33327149
N-[2-(3-chlorophenyl)ethyl]-3-ethylbenzamide;ethane
CID 143158267
3-N-(4-ethylphenyl)-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109055398
3-amino-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
CID 43471397
3-amino-N-benzyl-4-methylbenzamide
CID 12607982
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896
3-(aminomethyl)-N-[(2-fluorophenyl)methyl]benzamide
CID 18070244
N-[2-(3-chlorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213299
3-fluoro-4-methyl-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 46465371

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide?
The IUPAC name of N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide (CID 123733000) is N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide.
What is the SMILES notation for N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide?
The canonical SMILES for N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide is C=C(Cc1cccc(C(=O)NCCC(=C)c2cc(F)c(C)cc2N)c1)/N=C(\C=CC(C)=O)c1cccc(CC)c1.
What is the InChIKey of N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide?
The InChIKey is XPDOMRRUGPVTCG-OGKKQJDCSA-N. The full InChI is InChI=1S/C34H36FN3O2/c1-6-26-9-7-11-28(19-26)33(14-13-25(5)39)38-24(4)18-27-10-8-12-29(20-27)34(40)37-16-15-22(2)30-21-31(35)23(3)17-32(30)36/h7-14,17,19-21H,2,4,6,15-16,18,36H2,1,3,5H3,(H,37,40)/b14-13?,38-33+.
What are the key properties of N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide?
N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide has a molecular weight of 537.68 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-5-fluoro-4-methylphenyl)but-3-enyl]-3-[2-[[1-(3-ethylphenyl)-4-oxopent-2-enylidene]amino]prop-2-enyl]benzamide is sourced from PubChem (CID 123733000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).