3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine

C13H27N3O — CID 109498492

IUPAC3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CCCOC)NCC
InChIInChI=1S/C13H27N3O/c1-5-7-8-11-16(3)13(14-6-2)15-10-9-12-17-4/h5H,1,6-12H2,2-4H3,(H,14,15)
InChIKeyXSQNGBPFQSVRPP-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.89
Rot. Bonds9

About 3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine

3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine (PubChem CID 109498492) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
PubChem CID109498492
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CCCOC)NCC
InChIInChI=1S/C13H27N3O/c1-5-7-8-11-16(3)13(14-6-2)15-10-9-12-17-4/h5H,1,6-12H2,2-4H3,(H,14,15)
InChIKeyXSQNGBPFQSVRPP-UHFFFAOYSA-N
XLogP1.89
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.89
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': '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-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine
CID 109496490
3-ethyl-2-[3-(4-methoxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499499
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498804
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-yloxy)propyl]guanidine
CID 109484377
3-ethyl-2-[[3-(3-methoxypropoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498808
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498967
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]benzamide
CID 109498538
3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496849
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109495938

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine (CID 109498492) is 3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\CCCOC)NCC.
What is the InChIKey of 3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine?
The InChIKey is XSQNGBPFQSVRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-5-7-8-11-16(3)13(14-6-2)15-10-9-12-17-4/h5H,1,6-12H2,2-4H3,(H,14,15).
What are the key properties of 3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine?
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine has a molecular weight of 241.38 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109498492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).