3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C13H28IN3O2 — CID 109496429

IUPAC3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCCOCCOC.I
InChIInChI=1S/C13H27N3O2.HI/c1-5-6-7-9-16(3)13(14-2)15-8-10-18-12-11-17-4;/h5H,1,6-12H2,2-4H3,(H,14,15);1H
InChIKeyMAUKIEUVICLBKQ-UHFFFAOYSA-N
MW385.29 g/mol
LogP1.74
Rot. Bonds10

About 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109496429) has the molecular formula C13H28IN3O2 and a molecular weight of 385.29 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109496429
Molecular FormulaC13H28IN3O2
Molecular Weight385.29 g/mol
Exact Mass385.12
IUPAC Name3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/C)NCCOCCOC.I
InChIInChI=1S/C13H27N3O2.HI/c1-5-6-7-9-16(3)13(14-2)15-8-10-18-12-11-17-4;/h5H,1,6-12H2,2-4H3,(H,14,15);1H
InChIKeyMAUKIEUVICLBKQ-UHFFFAOYSA-N
XLogP1.74
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 51.74
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-(2-Ethoxyethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483046
2-(2-Ethoxyethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483047
1-Hept-6-enyl-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109483152
1-Hept-6-enyl-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine
CID 109483153
1-Hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 109483196
1-Hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197
1-Hept-6-enyl-1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 109483526
3-[2-(2-Butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483548
3-[2-(2-Butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483549
3-Ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 109483630
3-Ethyl-1-hept-6-enyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine
CID 109483631
1-Hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 109483724

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109496429) is 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/C)NCCOCCOC.I.
What is the InChIKey of 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is MAUKIEUVICLBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2.HI/c1-5-6-7-9-16(3)13(14-2)15-8-10-18-12-11-17-4;/h5H,1,6-12H2,2-4H3,(H,14,15);1H.
What are the key properties of 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 385.29 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109496429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).