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

C16H32IN3O2 — CID 109496849

IUPAC3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCOCC1CCCO1)NCC.I
InChIInChI=1S/C16H31N3O2.HI/c1-4-6-7-11-19(3)16(17-5-2)18-10-13-20-14-15-9-8-12-21-15;/h4,15H,1,5-14H2,2-3H3,(H,17,18);1H
InChIKeyUQPAEZAOBDTYNK-UHFFFAOYSA-N
MW425.36 g/mol
LogP2.66
Rot. Bonds10

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

3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109496849) has the molecular formula C16H32IN3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109496849
Molecular FormulaC16H32IN3O2
Molecular Weight425.36 g/mol
Exact Mass425.15
IUPAC Name3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCOCC1CCCO1)NCC.I
InChIInChI=1S/C16H31N3O2.HI/c1-4-6-7-11-19(3)16(17-5-2)18-10-13-20-14-15-9-8-12-21-15;/h4,15H,1,5-14H2,2-3H3,(H,17,18);1H
InChIKeyUQPAEZAOBDTYNK-UHFFFAOYSA-N
XLogP2.66
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-yloxy)propyl]guanidine
CID 109484377
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111294420
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
1-cyclopentyl-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111779625
1-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787412
3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109495870
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
CID 111779798
1-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111604611

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide (CID 109496849) is 3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/CCOCC1CCCO1)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is UQPAEZAOBDTYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2.HI/c1-4-6-7-11-19(3)16(17-5-2)18-10-13-20-14-15-9-8-12-21-15;/h4,15H,1,5-14H2,2-3H3,(H,17,18);1H.
What are the key properties of 3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide?
3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 425.36 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109496849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).