propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide

C17H28IN3O3 — CID 111005722

IUPACpropan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC(C)C)NCCOc1ccccc1.I
InChIInChI=1S/C17H27N3O3.HI/c1-4-18-17(19-11-10-16(21)23-14(2)3)20-12-13-22-15-8-6-5-7-9-15;/h5-9,14H,4,10-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyRALKCKLGOATZGQ-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.58
Rot. Bonds9

About propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide

propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide (PubChem CID 111005722) has the molecular formula C17H28IN3O3 and a molecular weight of 449.33 g/mol. Its IUPAC name is propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide
PubChem CID111005722
Molecular FormulaC17H28IN3O3
Molecular Weight449.33 g/mol
Exact Mass449.12
IUPAC Namepropan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC(C)C)NCCOc1ccccc1.I
InChIInChI=1S/C17H27N3O3.HI/c1-4-18-17(19-11-10-16(21)23-14(2)3)20-12-13-22-15-8-6-5-7-9-15;/h5-9,14H,4,10-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyRALKCKLGOATZGQ-UHFFFAOYSA-N
XLogP2.58
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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

propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate
CID 111005723
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111006124
ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide
CID 111005438
1-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111006059
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005638
2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111006182
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
CID 111005793
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005639
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006676
3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111005549
propan-2-yl 3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanoate
CID 110941130
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005490

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide?
The IUPAC name of propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide (CID 111005722) is propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide is CCN/C(=N\CCC(=O)OC(C)C)NCCOc1ccccc1.I.
What is the InChIKey of propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide?
The InChIKey is RALKCKLGOATZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.HI/c1-4-18-17(19-11-10-16(21)23-14(2)3)20-12-13-22-15-8-6-5-7-9-15;/h5-9,14H,4,10-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide?
propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide has a molecular weight of 449.33 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 111005722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).