2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide

C21H28N4O3 — CID 111764811

IUPAC2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCOc1ccc(C)cc1
InChIInChI=1S/C21H28N4O3/c1-3-23-21(24-11-12-27-18-9-7-16(2)8-10-18)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)
InChIKeyDJNSJHTWRALFFV-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.99
Rot. Bonds10

About 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide

2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111764811) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111764811
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCOc1ccc(C)cc1
InChIInChI=1S/C21H28N4O3/c1-3-23-21(24-11-12-27-18-9-7-16(2)8-10-18)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)
InChIKeyDJNSJHTWRALFFV-UHFFFAOYSA-N
XLogP1.99
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.99
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111276838
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224
2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111998917
2-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111761891
2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547126
2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761504
2-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111987377
2-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438
2-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766852
2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111765976
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111767677
2-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766432

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide (CID 111764811) is 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCOc1ccc(C)cc1.
What is the InChIKey of 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is DJNSJHTWRALFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-23-21(24-11-12-27-18-9-7-16(2)8-10-18)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).
What are the key properties of 2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide?
2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 384.48 g/mol, XLogP of 1.99, 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-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111764811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).