methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide

C18H30IN3O3 — CID 111276424

IUPACmethyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C18H29N3O3.HI/c1-4-19-18(20-12-6-5-7-17(22)23-3)21-13-14-24-16-10-8-15(2)9-11-16;/h8-11H,4-7,12-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyXYUYJNJVFNPKNY-UHFFFAOYSA-N
MW463.36 g/mol
LogP2.89
Rot. Bonds10

About methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide

methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide (PubChem CID 111276424) has the molecular formula C18H30IN3O3 and a molecular weight of 463.36 g/mol. Its IUPAC name is methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide
PubChem CID111276424
Molecular FormulaC18H30IN3O3
Molecular Weight463.36 g/mol
Exact Mass463.13
IUPAC Namemethyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C18H29N3O3.HI/c1-4-19-18(20-12-6-5-7-17(22)23-3)21-13-14-24-16-10-8-15(2)9-11-16;/h8-11H,4-7,12-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyXYUYJNJVFNPKNY-UHFFFAOYSA-N
XLogP2.89
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide with MolForge

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Related Compounds

1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236
N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942170
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276791
ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide
CID 111005438
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276717
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111558842
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111277338
N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928149
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277108
methyl 6-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]hexanoate
CID 111170057
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide (CID 111276424) is methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide is CCN/C(=N\CCCCC(=O)OC)NCCOc1ccc(C)cc1.I.
What is the InChIKey of methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide?
The InChIKey is XYUYJNJVFNPKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.HI/c1-4-19-18(20-12-6-5-7-17(22)23-3)21-13-14-24-16-10-8-15(2)9-11-16;/h8-11H,4-7,12-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide?
methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide has a molecular weight of 463.36 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111276424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).