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

C20H26ClIN4O2 — CID 111984216

IUPAC2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C20H25ClN4O2.HI/c1-3-23-20(25(2)13-15-7-9-17(21)10-8-15)24-12-16-5-4-6-18(11-16)27-14-19(22)26;/h4-11H,3,12-14H2,1-2H3,(H2,22,26)(H,23,24);1H
InChIKeyGIHDZAVOXWNJJE-UHFFFAOYSA-N
MW516.81 g/mol
LogP3.42
Rot. Bonds8

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

2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111984216) has the molecular formula C20H26ClIN4O2 and a molecular weight of 516.81 g/mol. Its IUPAC name is 2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111984216
Molecular FormulaC20H26ClIN4O2
Molecular Weight516.81 g/mol
Exact Mass516.08
IUPAC Name2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C20H25ClN4O2.HI/c1-3-23-20(25(2)13-15-7-9-17(21)10-8-15)24-12-16-5-4-6-18(11-16)27-14-19(22)26;/h4-11H,3,12-14H2,1-2H3,(H2,22,26)(H,23,24);1H
InChIKeyGIHDZAVOXWNJJE-UHFFFAOYSA-N
XLogP3.42
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.81
LogP ≤ 53.42
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-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984190
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
N-(2-amino-2-oxoethyl)-4-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111293574
3-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110950673
2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547126

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111984216) is 2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)N(C)Cc1ccc(Cl)cc1.I.
What is the InChIKey of 2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is GIHDZAVOXWNJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2.HI/c1-3-23-20(25(2)13-15-7-9-17(21)10-8-15)24-12-16-5-4-6-18(11-16)27-14-19(22)26;/h4-11H,3,12-14H2,1-2H3,(H2,22,26)(H,23,24);1H.
What are the key properties of 2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 516.81 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111984216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).