ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide

C17H28IN3O3 — CID 111005438

IUPACethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)OCC)NCCOc1ccccc1.I
InChIInChI=1S/C17H27N3O3.HI/c1-3-18-17(19-12-8-11-16(21)22-4-2)20-13-14-23-15-9-6-5-7-10-15;/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyCYHVXGDZKAKMCR-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.58
Rot. Bonds10

About ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide

ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide (PubChem CID 111005438) has the molecular formula C17H28IN3O3 and a molecular weight of 449.33 g/mol. Its IUPAC name is ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide
PubChem CID111005438
Molecular FormulaC17H28IN3O3
Molecular Weight449.33 g/mol
Exact Mass449.12
IUPAC Nameethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)OCC)NCCOc1ccccc1.I
InChIInChI=1S/C17H27N3O3.HI/c1-3-18-17(19-12-8-11-16(21)22-4-2)20-13-14-23-15-9-6-5-7-10-15;/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyCYHVXGDZKAKMCR-UHFFFAOYSA-N
XLogP2.58
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.58
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'}

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Related Compounds

2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005039
propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide
CID 111005722
methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide
CID 111276424
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
CID 111005793
propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate
CID 111005723
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111558842
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111006124
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005638
ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111340530
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005639
1-ethyl-2-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004942
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006676

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide (CID 111005438) is ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide is CCN/C(=N\CCCC(=O)OCC)NCCOc1ccccc1.I.
What is the InChIKey of ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide?
The InChIKey is CYHVXGDZKAKMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.HI/c1-3-18-17(19-12-8-11-16(21)22-4-2)20-13-14-23-15-9-6-5-7-10-15;/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide?
ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide has a molecular weight of 449.33 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide is sourced from PubChem (CID 111005438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).