3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide

C21H26BrFN4O — CID 111604055

IUPAC3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCCc1ccc(Br)cc1F
InChIInChI=1S/C21H26BrFN4O/c1-3-25-21(26-11-5-8-16-9-10-18(22)13-19(16)23)27-14-15-6-4-7-17(12-15)20(28)24-2/h4,6-7,9-10,12-13H,3,5,8,11,14H2,1-2H3,(H,24,28)(H2,25,26,27)
InChIKeyUDDMCLPWTCZRDF-UHFFFAOYSA-N
MW449.37 g/mol
LogP3.64
Rot. Bonds8

About 3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide

3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111604055) has the molecular formula C21H26BrFN4O and a molecular weight of 449.37 g/mol. Its IUPAC name is 3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111604055
Molecular FormulaC21H26BrFN4O
Molecular Weight449.37 g/mol
Exact Mass448.13
IUPAC Name3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCCc1ccc(Br)cc1F
InChIInChI=1S/C21H26BrFN4O/c1-3-25-21(26-11-5-8-16-9-10-18(22)13-19(16)23)27-14-15-6-4-7-17(12-15)20(28)24-2/h4,6-7,9-10,12-13H,3,5,8,11,14H2,1-2H3,(H,24,28)(H2,25,26,27)
InChIKeyUDDMCLPWTCZRDF-UHFFFAOYSA-N
XLogP3.64
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-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

3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111362792
3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111161949
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111579607
3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633984
3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111196174
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111222028
3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]-N-propylbenzamide
CID 111362791
3-[[[ethylamino-(3-phenoxypropylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111418612
3-[[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111410742
3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111340595
3-[2-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632089

Frequently Asked Questions

What is the IUPAC name of 3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide (CID 111604055) is 3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCCCc1ccc(Br)cc1F.
What is the InChIKey of 3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is UDDMCLPWTCZRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN4O/c1-3-25-21(26-11-5-8-16-9-10-18(22)13-19(16)23)27-14-15-6-4-7-17(12-15)20(28)24-2/h4,6-7,9-10,12-13H,3,5,8,11,14H2,1-2H3,(H,24,28)(H2,25,26,27).
What are the key properties of 3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide?
3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 449.37 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[3-(4-bromo-2-fluorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111604055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).