2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine

C16H33N3O — CID 109484295

IUPAC2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N\CCCOCC)NCC
InChIInChI=1S/C16H33N3O/c1-5-8-9-10-11-14-19(4)16(17-6-2)18-13-12-15-20-7-3/h5H,1,6-15H2,2-4H3,(H,17,18)
InChIKeyQLSWIMBSOAYOOA-UHFFFAOYSA-N
MW283.46 g/mol
LogP3.06
Rot. Bonds12

About 2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine

2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine (PubChem CID 109484295) has the molecular formula C16H33N3O and a molecular weight of 283.46 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
PubChem CID109484295
Molecular FormulaC16H33N3O
Molecular Weight283.46 g/mol
Exact Mass283.26
IUPAC Name2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N\CCCOCC)NCC
InChIInChI=1S/C16H33N3O/c1-5-8-9-10-11-14-19(4)16(17-6-2)18-13-12-15-20-7-3/h5H,1,6-15H2,2-4H3,(H,17,18)
InChIKeyQLSWIMBSOAYOOA-UHFFFAOYSA-N
XLogP3.06
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 53.06
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

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
2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109484579
3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109484122
1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111158413
3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496849
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483981
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine
CID 109496490
2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496903
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498804
N-cyclopropyl-2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109484514
3-ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109483158

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine?
The IUPAC name of 2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine (CID 109484295) is 2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine.
What is the SMILES notation for 2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine?
The canonical SMILES for 2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine is C=CCCCCCN(C)/C(=N\CCCOCC)NCC.
What is the InChIKey of 2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine?
The InChIKey is QLSWIMBSOAYOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O/c1-5-8-9-10-11-14-19(4)16(17-6-2)18-13-12-15-20-7-3/h5H,1,6-15H2,2-4H3,(H,17,18).
What are the key properties of 2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine?
2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine has a molecular weight of 283.46 g/mol, XLogP of 3.06, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine is sourced from PubChem (CID 109484295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).