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

C20H27IN4O3 — CID 111763120

IUPAC2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCc1ccccc1OC.I
InChIInChI=1S/C20H26N4O3.HI/c1-3-22-20(24-13-16-8-4-5-10-18(16)26-2)23-12-15-7-6-9-17(11-15)27-14-19(21)25;/h4-11H,3,12-14H2,1-2H3,(H2,21,25)(H2,22,23,24);1H
InChIKeyHGEMJHINOFVTFN-UHFFFAOYSA-N
MW498.37 g/mol
LogP2.43
Rot. Bonds9

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

2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111763120) has the molecular formula C20H27IN4O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111763120
Molecular FormulaC20H27IN4O3
Molecular Weight498.37 g/mol
Exact Mass498.11
IUPAC Name2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCc1ccccc1OC.I
InChIInChI=1S/C20H26N4O3.HI/c1-3-22-20(24-13-16-8-4-5-10-18(16)26-2)23-12-15-7-6-9-17(11-15)27-14-19(21)25;/h4-11H,3,12-14H2,1-2H3,(H2,21,25)(H2,22,23,24);1H
InChIKeyHGEMJHINOFVTFN-UHFFFAOYSA-N
XLogP2.43
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 52.43
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-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111989198
2-[3-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111982709
2-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766852
2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761504
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216704
N-ethyl-3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111216771
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339124
2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111990086
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
2-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438
1-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878964

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111763120) is 2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCc1ccccc1OC.I.
What is the InChIKey of 2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is HGEMJHINOFVTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.HI/c1-3-22-20(24-13-16-8-4-5-10-18(16)26-2)23-12-15-7-6-9-17(11-15)27-14-19(21)25;/h4-11H,3,12-14H2,1-2H3,(H2,21,25)(H2,22,23,24);1H.
What are the key properties of 2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 498.37 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111763120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).