3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C20H26ClIN4O2 — CID 109451702

IUPAC3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NCCc1ccc(OC)cc1Cl.I
InChIInChI=1S/C20H25ClN4O2.HI/c1-3-23-20(25-13-14-5-4-6-16(11-14)19(22)26)24-10-9-15-7-8-17(27-2)12-18(15)21;/h4-8,11-12H,3,9-10,13H2,1-2H3,(H2,22,26)(H2,23,24,25);1H
InChIKeyZDAOKIBDQSXLPJ-UHFFFAOYSA-N
MW516.81 g/mol
LogP3.36
Rot. Bonds8

About 3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 109451702) has the molecular formula C20H26ClIN4O2 and a molecular weight of 516.81 g/mol. Its IUPAC name is 3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID109451702
Molecular FormulaC20H26ClIN4O2
Molecular Weight516.81 g/mol
Exact Mass516.08
IUPAC Name3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NCCc1ccc(OC)cc1Cl.I
InChIInChI=1S/C20H25ClN4O2.HI/c1-3-23-20(25-13-14-5-4-6-16(11-14)19(22)26)24-10-9-15-7-8-17(27-2)12-18(15)21;/h4-8,11-12H,3,9-10,13H2,1-2H3,(H2,22,26)(H2,23,24,25);1H
InChIKeyZDAOKIBDQSXLPJ-UHFFFAOYSA-N
XLogP3.36
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.81
LogP ≤ 53.36
H-Bond Donors ≤ 53
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

3-[[[[2-(2-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111883189
3-[[[[(2,4-dichlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111197903
3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111173987
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249326
3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111173988
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
3-[2-[[N-ethyl-N'-[(6-methoxynaphthalen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669964
2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761504
4-[[[[2-(2-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111882731
3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111192760
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111201608
N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111169215

Frequently Asked Questions

What is the IUPAC name of 3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 109451702) is 3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(N)=O)c1)NCCc1ccc(OC)cc1Cl.I.
What is the InChIKey of 3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is ZDAOKIBDQSXLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2.HI/c1-3-23-20(25-13-14-5-4-6-16(11-14)19(22)26)24-10-9-15-7-8-17(27-2)12-18(15)21;/h4-8,11-12H,3,9-10,13H2,1-2H3,(H2,22,26)(H2,23,24,25);1H.
What are the key properties of 3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 516.81 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[2-(2-chloro-4-methoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109451702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).