3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine

C14H29N3O — CID 109484341

IUPAC3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCCOCC
InChIInChI=1S/C14H29N3O/c1-5-7-8-9-10-12-17(4)14(15-3)16-11-13-18-6-2/h5H,1,6-13H2,2-4H3,(H,15,16)
InChIKeyUGVPUDLIHZMXHI-UHFFFAOYSA-N
MW255.41 g/mol
LogP2.28
Rot. Bonds10

About 3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine

3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine (PubChem CID 109484341) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine
PubChem CID109484341
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCCOCC
InChIInChI=1S/C14H29N3O/c1-5-7-8-9-10-12-17(4)14(15-3)16-11-13-18-6-2/h5H,1,6-13H2,2-4H3,(H,15,16)
InChIKeyUGVPUDLIHZMXHI-UHFFFAOYSA-N
XLogP2.28
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.28
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

1-Hept-6-enyl-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109482908
1-Hept-6-enyl-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109482909
1-(2-But-3-enoxyethyl)-2-methylguanidine
CID 103852686
1-(2-But-3-enoxyethyl)-2-propylguanidine
CID 103852805
1-Hept-6-enyl-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109482918
1-Hept-6-enyl-1,2-dimethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 109482919
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-methoxy-2-methylpropyl)-1,2-dimethylguanidine;hydroiodide
CID 109483076
1-Hept-6-enyl-3-(2-methoxy-2-methylpropyl)-1,2-dimethylguanidine
CID 109483077
3-Ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine;hydroiodide
CID 109483106
3-Ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine
CID 109483107

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine?
The IUPAC name of 3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine (CID 109484341) is 3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine?
The canonical SMILES for 3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine is C=CCCCCCN(C)/C(=N/C)NCCOCC.
What is the InChIKey of 3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine?
The InChIKey is UGVPUDLIHZMXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-5-7-8-9-10-12-17(4)14(15-3)16-11-13-18-6-2/h5H,1,6-13H2,2-4H3,(H,15,16).
What are the key properties of 3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine?
3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine has a molecular weight of 255.41 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-1-hept-6-enyl-1,2-dimethylguanidine is sourced from PubChem (CID 109484341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).