methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide

C17H28IN3O3 — CID 111339936

IUPACmethyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)NCCc1ccccc1OC.I
InChIInChI=1S/C17H27N3O3.HI/c1-5-18-17(20-12-13(2)16(21)23-4)19-11-10-14-8-6-7-9-15(14)22-3;/h6-9,13H,5,10-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyLKXQSAYZIMXSRJ-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.22
Rot. Bonds8

About methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111339936) has the molecular formula C17H28IN3O3 and a molecular weight of 449.33 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide
PubChem CID111339936
Molecular FormulaC17H28IN3O3
Molecular Weight449.33 g/mol
Exact Mass449.12
IUPAC Namemethyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)NCCc1ccccc1OC.I
InChIInChI=1S/C17H27N3O3.HI/c1-5-18-17(20-12-13(2)16(21)23-4)19-11-10-14-8-6-7-9-15(14)22-3;/h6-9,13H,5,10-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyLKXQSAYZIMXSRJ-UHFFFAOYSA-N
XLogP2.22
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
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

1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339920
3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111339188
2-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-N-propylacetamide
CID 111340523
N-butan-2-yl-3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111338896
methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide
CID 110930532
ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111340530
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111757289
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111339171
methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111322717
N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111338774
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111340512
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339256

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide (CID 111339936) is methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide is CCN/C(=N\CC(C)C(=O)OC)NCCc1ccccc1OC.I.
What is the InChIKey of methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is LKXQSAYZIMXSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.HI/c1-5-18-17(20-12-13(2)16(21)23-4)19-11-10-14-8-6-7-9-15(14)22-3;/h6-9,13H,5,10-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 449.33 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111339936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).