2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C23H34IN5O2 — CID 111765976

IUPAC2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCN(CC)c1cccc(C)c1.I
InChIInChI=1S/C23H33N5O2.HI/c1-4-25-23(26-12-13-28(5-2)20-10-6-8-18(3)14-20)27-16-19-9-7-11-21(15-19)30-17-22(24)29;/h6-11,14-15H,4-5,12-13,16-17H2,1-3H3,(H2,24,29)(H2,25,26,27);1H
InChIKeyLUTDRJMRFSTNHR-UHFFFAOYSA-N
MW539.46 g/mol
LogP3.06
Rot. Bonds11

About 2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111765976) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111765976
Molecular FormulaC23H34IN5O2
Molecular Weight539.46 g/mol
Exact Mass539.18
IUPAC Name2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCN(CC)c1cccc(C)c1.I
InChIInChI=1S/C23H33N5O2.HI/c1-4-25-23(26-12-13-28(5-2)20-10-6-8-18(3)14-20)27-16-19-9-7-11-21(15-19)30-17-22(24)29;/h6-11,14-15H,4-5,12-13,16-17H2,1-3H3,(H2,24,29)(H2,25,26,27);1H
InChIKeyLUTDRJMRFSTNHR-UHFFFAOYSA-N
XLogP3.06
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 53.06
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-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111768012
3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111330448
2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111764811
2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547126
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111330436
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-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438
2-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111761891
2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761504
2-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766852
2-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111987377

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111765976) is 2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCCN(CC)c1cccc(C)c1.I.
What is the InChIKey of 2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is LUTDRJMRFSTNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-4-25-23(26-12-13-28(5-2)20-10-6-8-18(3)14-20)27-16-19-9-7-11-21(15-19)30-17-22(24)29;/h6-11,14-15H,4-5,12-13,16-17H2,1-3H3,(H2,24,29)(H2,25,26,27);1H.
What are the key properties of 2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111765976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).