2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide

C21H26N4O4 — CID 111767551

IUPAC2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N4O4/c1-2-23-21(24-9-8-15-6-7-18-19(11-15)29-14-28-18)25-12-16-4-3-5-17(10-16)27-13-20(22)26/h3-7,10-11H,2,8-9,12-14H2,1H3,(H2,22,26)(H2,23,24,25)
InChIKeyRIIQTALUKNKHLL-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.58
Rot. Bonds9

About 2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide

2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111767551) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111767551
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N4O4/c1-2-23-21(24-9-8-15-6-7-18-19(11-15)29-14-28-18)25-12-16-4-3-5-17(10-16)27-13-20(22)26/h3-7,10-11H,2,8-9,12-14H2,1H3,(H2,22,26)(H2,23,24,25)
InChIKeyRIIQTALUKNKHLL-UHFFFAOYSA-N
XLogP1.58
TPSA107.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761504
5-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]furan-2-carboxamide
CID 111908639
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111845184
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111380804
2-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766432
2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111764811
2-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111987377
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111379800
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111379640
2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547126
2-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111761891

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide (CID 111767551) is 2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is RIIQTALUKNKHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-2-23-21(24-9-8-15-6-7-18-19(11-15)29-14-28-18)25-12-16-4-3-5-17(10-16)27-13-20(22)26/h3-7,10-11H,2,8-9,12-14H2,1H3,(H2,22,26)(H2,23,24,25).
What are the key properties of 2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide?
2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 398.46 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111767551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).