3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

C20H38IN5O2 — CID 111941684

IUPAC3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(c1ccco1)N(CC)CC)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C20H37N5O2.HI/c1-6-21-20(22-14-13-19(26)25(9-4)10-5)23-16-17(24(7-2)8-3)18-12-11-15-27-18;/h11-12,15,17H,6-10,13-14,16H2,1-5H3,(H2,21,22,23);1H
InChIKeyHZCBIWZXIOVNNV-UHFFFAOYSA-N
MW507.46 g/mol
LogP3.09
Rot. Bonds12

About 3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide

3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (PubChem CID 111941684) has the molecular formula C20H38IN5O2 and a molecular weight of 507.46 g/mol. Its IUPAC name is 3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
PubChem CID111941684
Molecular FormulaC20H38IN5O2
Molecular Weight507.46 g/mol
Exact Mass507.21
IUPAC Name3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\CC(c1ccco1)N(CC)CC)NCCC(=O)N(CC)CC.I
InChIInChI=1S/C20H37N5O2.HI/c1-6-21-20(22-14-13-19(26)25(9-4)10-5)23-16-17(24(7-2)8-3)18-12-11-15-27-18;/h11-12,15,17H,6-10,13-14,16H2,1-5H3,(H2,21,22,23);1H
InChIKeyHZCBIWZXIOVNNV-UHFFFAOYSA-N
XLogP3.09
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 53.09
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'}

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Related Compounds

3-[[N'-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111941927
2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404746
1-tert-butyl-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine
CID 110964281
1-[2-(2-butoxyethoxy)ethyl]-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111693769
2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614457
2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111398897
1-cyclopentyl-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine
CID 110989727
2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932669
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134143
3-[[N'-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111323980
methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111941972
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001950

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide (CID 111941684) is 3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is CCN/C(=N\CC(c1ccco1)N(CC)CC)NCCC(=O)N(CC)CC.I.
What is the InChIKey of 3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
The InChIKey is HZCBIWZXIOVNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2.HI/c1-6-21-20(22-14-13-19(26)25(9-4)10-5)23-16-17(24(7-2)8-3)18-12-11-15-27-18;/h11-12,15,17H,6-10,13-14,16H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide?
3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide has a molecular weight of 507.46 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide is sourced from PubChem (CID 111941684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).