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

C17H27N3O3 — CID 111005723

IUPACpropan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC(C)C)NCCOc1ccccc1
InChIInChI=1S/C17H27N3O3/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)
InChIKeyGOVHIQRPXIJVLR-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.96
Rot. Bonds9

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

propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate (PubChem CID 111005723) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate
PubChem CID111005723
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Namepropan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC(C)C)NCCOc1ccccc1
InChIInChI=1S/C17H27N3O3/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)
InChIKeyGOVHIQRPXIJVLR-UHFFFAOYSA-N
XLogP1.96
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.96
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'}

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Related Compounds

propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate;hydroiodide
CID 111005722
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
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
CID 111005793
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005639
3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111005549
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005638
propan-2-yl 3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanoate
CID 110941130
2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111006182
2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005039
1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenoxyethyl)guanidine
CID 111005811

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate (CID 111005723) is propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate is CCN/C(=N\CCC(=O)OC(C)C)NCCOc1ccccc1.
What is the InChIKey of propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate?
The InChIKey is GOVHIQRPXIJVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/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).
What are the key properties of propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate?
propan-2-yl 3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propanoate has a molecular weight of 321.42 g/mol, XLogP of 1.96, 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 is sourced from PubChem (CID 111005723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).