3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

C16H27IN4O — CID 109499181

IUPAC3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCOc1cccnc1)NCC.I
InChIInChI=1S/C16H26N4O.HI/c1-4-6-7-12-20(3)16(18-5-2)19-11-13-21-15-9-8-10-17-14-15;/h4,8-10,14H,1,5-7,11-13H2,2-3H3,(H,18,19);1H
InChIKeyNIBVDXYEPSTURR-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.94
Rot. Bonds9

About 3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (PubChem CID 109499181) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
PubChem CID109499181
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC Name3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCOc1cccnc1)NCC.I
InChIInChI=1S/C16H26N4O.HI/c1-4-6-7-12-20(3)16(18-5-2)19-11-13-21-15-9-8-10-17-14-15;/h4,8-10,14H,1,5-7,11-13H2,2-3H3,(H,18,19);1H
InChIKeyNIBVDXYEPSTURR-UHFFFAOYSA-N
XLogP2.94
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.94
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

3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 109483100
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 109483101
3-ethyl-2-[2-(3-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497259
3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109495938
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498967
3-ethyl-2-[[3-(3-methoxypropoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498808
3-ethyl-2-[3-(4-methoxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499499
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492
3-ethyl-1-methyl-1-pent-4-enyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109499261
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109497434

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (CID 109499181) is 3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is C=CCCCN(C)/C(=N/CCOc1cccnc1)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The InChIKey is NIBVDXYEPSTURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-4-6-7-12-20(3)16(18-5-2)19-11-13-21-15-9-8-10-17-14-15;/h4,8-10,14H,1,5-7,11-13H2,2-3H3,(H,18,19);1H.
What are the key properties of 3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-pent-4-enyl-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 109499181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).