methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide

C17H28IN3O3 — CID 111588964

IUPACmethyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)NCCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C17H27N3O3.HI/c1-5-18-17(20-11-9-16(21)23-4)19-10-8-14-7-6-13(2)15(12-14)22-3;/h6-7,12H,5,8-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyXZPMDEOYUHUZFC-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.28
Rot. Bonds8

About methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide

methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide (PubChem CID 111588964) has the molecular formula C17H28IN3O3 and a molecular weight of 449.33 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
PubChem CID111588964
Molecular FormulaC17H28IN3O3
Molecular Weight449.33 g/mol
Exact Mass449.12
IUPAC Namemethyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)NCCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C17H27N3O3.HI/c1-5-18-17(20-11-9-16(21)23-4)19-10-8-14-7-6-13(2)15(12-14)22-3;/h6-7,12H,5,8-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyXZPMDEOYUHUZFC-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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'}

Analyze methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589725
methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111169755
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589726
N-cyclopentyl-3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111589529
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111588614
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589681
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111588475
methyl 5-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111589385
2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111588580
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111214200
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111589309
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111588520

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide (CID 111588964) is methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide is CCN/C(=N\CCC(=O)OC)NCCc1ccc(C)c(OC)c1.I.
What is the InChIKey of methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide?
The InChIKey is XZPMDEOYUHUZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.HI/c1-5-18-17(20-11-9-16(21)23-4)19-10-8-14-7-6-13(2)15(12-14)22-3;/h6-7,12H,5,8-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide?
methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide has a molecular weight of 449.33 g/mol, XLogP of 2.28, 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-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 111588964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).