2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C21H29IN4O2 — CID 111984190

IUPAC2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-4-23-21(25(3)14-17-10-8-16(2)9-11-17)24-13-18-6-5-7-19(12-18)27-15-20(22)26;/h5-12H,4,13-15H2,1-3H3,(H2,22,26)(H,23,24);1H
InChIKeyILGCDLALVJICBY-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.07
Rot. Bonds8

About 2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111984190) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111984190
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC Name2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-4-23-21(25(3)14-17-10-8-16(2)9-11-17)24-13-18-6-5-7-19(12-18)27-15-20(22)26;/h5-12H,4,13-15H2,1-3H3,(H2,22,26)(H,23,24);1H
InChIKeyILGCDLALVJICBY-UHFFFAOYSA-N
XLogP3.07
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984216
2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111984079
2-[3-[[[ethylamino-[methyl(thiophen-3-ylmethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984924
2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984812
2-[3-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110950318
2-[3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111271768
2-[3-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111274915
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111983673
2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109483588
3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111288961
2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111764811
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111289052

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111984190) is 2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of 2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is ILGCDLALVJICBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-4-23-21(25(3)14-17-10-8-16(2)9-11-17)24-13-18-6-5-7-19(12-18)27-15-20(22)26;/h5-12H,4,13-15H2,1-3H3,(H2,22,26)(H,23,24);1H.
What are the key properties of 2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111984190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).