3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide

C23H32IN5O3 — CID 111632762

IUPAC3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)NCCOc1cccc(NC(C)=O)c1.I
InChIInChI=1S/C23H31N5O3.HI/c1-4-25-23(26-12-11-18-7-5-8-19(15-18)22(30)24-3)27-13-14-31-21-10-6-9-20(16-21)28-17(2)29;/h5-10,15-16H,4,11-14H2,1-3H3,(H,24,30)(H,28,29)(H2,25,26,27);1H
InChIKeyHBIGHMVASOQXNN-UHFFFAOYSA-N
MW553.45 g/mol
LogP2.80
Rot. Bonds10

About 3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111632762) has the molecular formula C23H32IN5O3 and a molecular weight of 553.45 g/mol. Its IUPAC name is 3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111632762
Molecular FormulaC23H32IN5O3
Molecular Weight553.45 g/mol
Exact Mass553.15
IUPAC Name3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)NCCOc1cccc(NC(C)=O)c1.I
InChIInChI=1S/C23H31N5O3.HI/c1-4-25-23(26-12-11-18-7-5-8-19(15-18)22(30)24-3)27-13-14-31-21-10-6-9-20(16-21)28-17(2)29;/h5-10,15-16H,4,11-14H2,1-3H3,(H,24,30)(H,28,29)(H2,25,26,27);1H
InChIKeyHBIGHMVASOQXNN-UHFFFAOYSA-N
XLogP2.80
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.45
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide 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-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111395809
3-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632782
N-[3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111169428
3-[2-[[ethylamino-[2-(2-methylphenoxy)ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111631646
N-[3-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111943840
3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111632543
N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110954521
N-[3-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111405693
3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634512
3-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667855
N-[3-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111692451
3-[2-[[ethylamino-[3-(3-methoxypropoxy)anilino]methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109460515

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111632762) is 3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\CCc1cccc(C(=O)NC)c1)NCCOc1cccc(NC(C)=O)c1.I.
What is the InChIKey of 3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is HBIGHMVASOQXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3.HI/c1-4-25-23(26-12-11-18-7-5-8-19(15-18)22(30)24-3)27-13-14-31-21-10-6-9-20(16-21)28-17(2)29;/h5-10,15-16H,4,11-14H2,1-3H3,(H,24,30)(H,28,29)(H2,25,26,27);1H.
What are the key properties of 3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 553.45 g/mol, XLogP of 2.80, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[2-(3-acetamidophenoxy)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111632762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).