3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide

C18H30IN3O — CID 109498967

IUPAC3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCc1ccc(OC)cc1)NCC.I
InChIInChI=1S/C18H29N3O.HI/c1-5-7-8-15-21(3)18(19-6-2)20-14-13-16-9-11-17(22-4)12-10-16;/h5,9-12H,1,6-8,13-15H2,2-4H3,(H,19,20);1H
InChIKeyUVHITYBMYNDRNI-UHFFFAOYSA-N
MW431.36 g/mol
LogP3.72
Rot. Bonds9

About 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide

3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109498967) has the molecular formula C18H30IN3O and a molecular weight of 431.36 g/mol. Its IUPAC name is 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109498967
Molecular FormulaC18H30IN3O
Molecular Weight431.36 g/mol
Exact Mass431.14
IUPAC Name3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCc1ccc(OC)cc1)NCC.I
InChIInChI=1S/C18H29N3O.HI/c1-5-7-8-15-21(3)18(19-6-2)20-14-13-16-9-11-17(22-4)12-10-16;/h5,9-12H,1,6-8,13-15H2,2-4H3,(H,19,20);1H
InChIKeyUVHITYBMYNDRNI-UHFFFAOYSA-N
XLogP3.72
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[3-(4-methoxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499499
3-ethyl-2-[2-(3-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497259
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109497434
3-ethyl-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499551
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
N-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenyl]acetamide
CID 109498912
3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497082
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111241733
3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496955
2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043864
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109498967) is 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/CCc1ccc(OC)cc1)NCC.I.
What is the InChIKey of 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is UVHITYBMYNDRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.HI/c1-5-7-8-15-21(3)18(19-6-2)20-14-13-16-9-11-17(22-4)12-10-16;/h5,9-12H,1,6-8,13-15H2,2-4H3,(H,19,20);1H.
What are the key properties of 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide?
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 431.36 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109498967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).