tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide

C16H28IN3O3 — CID 111838866

IUPACtert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC(C)(C)C)NCCc1ccco1.I
InChIInChI=1S/C16H27N3O3.HI/c1-5-17-15(18-10-8-13-7-6-12-21-13)19-11-9-14(20)22-16(2,3)4;/h6-7,12H,5,8-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyCXGFWEFOLQVWLW-UHFFFAOYSA-N
MW437.32 g/mol
LogP2.73
Rot. Bonds7

About tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide

tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide (PubChem CID 111838866) has the molecular formula C16H28IN3O3 and a molecular weight of 437.32 g/mol. Its IUPAC name is tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide
PubChem CID111838866
Molecular FormulaC16H28IN3O3
Molecular Weight437.32 g/mol
Exact Mass437.12
IUPAC Nametert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC(C)(C)C)NCCc1ccco1.I
InChIInChI=1S/C16H27N3O3.HI/c1-5-17-15(18-10-8-13-7-6-12-21-13)19-11-9-14(20)22-16(2,3)4;/h6-7,12H,5,8-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyCXGFWEFOLQVWLW-UHFFFAOYSA-N
XLogP2.73
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 52.73
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 tert-butyl 3-[[ethylamino-[2-(furan-2-yl)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

tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111838879
ethyl 4-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111356097
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354201
3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111354123
2-(2-tert-butylsulfinylethyl)-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111831066
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-pentylguanidine
CID 111129563
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-pent-3-enylguanidine
CID 111587903
tert-butyl 3-(furan-2-yl)propanoate
CID 63897010
2-[2-(benzenesulfonamido)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354375
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111355559
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354917
tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111777217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide?
The IUPAC name of tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide (CID 111838866) is tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide is CCN/C(=N\CCC(=O)OC(C)(C)C)NCCc1ccco1.I.
What is the InChIKey of tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide?
The InChIKey is CXGFWEFOLQVWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3.HI/c1-5-17-15(18-10-8-13-7-6-12-21-13)19-11-9-14(20)22-16(2,3)4;/h6-7,12H,5,8-11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide?
tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide has a molecular weight of 437.32 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 111838866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).