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

C21H29IN4O3 — CID 111761504

IUPAC2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C21H28N4O3.HI/c1-3-23-21(24-12-11-16-7-9-18(27-2)10-8-16)25-14-17-5-4-6-19(13-17)28-15-20(22)26;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,22,26)(H2,23,24,25);1H
InChIKeyYNJMQJLYRRJBRF-UHFFFAOYSA-N
MW512.39 g/mol
LogP2.48
Rot. Bonds10

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

2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111761504) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111761504
Molecular FormulaC21H29IN4O3
Molecular Weight512.39 g/mol
Exact Mass512.13
IUPAC Name2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C21H28N4O3.HI/c1-3-23-21(24-12-11-16-7-9-18(27-2)10-8-16)25-14-17-5-4-6-19(13-17)28-15-20(22)26;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,22,26)(H2,23,24,25);1H
InChIKeyYNJMQJLYRRJBRF-UHFFFAOYSA-N
XLogP2.48
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170817
2-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766432
2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547126
2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111767551
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111169563
2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111764811
2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763120
2-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111761891
2-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213714
2-[4-[2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111635755

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111761504) is 2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCc1ccc(OC)cc1.I.
What is the InChIKey of 2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is YNJMQJLYRRJBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-3-23-21(24-12-11-16-7-9-18(27-2)10-8-16)25-14-17-5-4-6-19(13-17)28-15-20(22)26;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,22,26)(H2,23,24,25);1H.
What are the key properties of 2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 2.48, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111761504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).