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

C13H27N3O — CID 109483197

IUPAC1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCCOC
InChIInChI=1S/C13H27N3O/c1-5-6-7-8-9-11-16(3)13(14-2)15-10-12-17-4/h5H,1,6-12H2,2-4H3,(H,14,15)
InChIKeyOEWGPKCOCITZFF-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.89
Rot. Bonds9

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

1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine (PubChem CID 109483197) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
PubChem CID109483197
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCCOC
InChIInChI=1S/C13H27N3O/c1-5-6-7-8-9-11-16(3)13(14-2)15-10-12-17-4/h5H,1,6-12H2,2-4H3,(H,14,15)
InChIKeyOEWGPKCOCITZFF-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-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-(2-methoxyethyl)acetamide
CID 109483505
1-hept-6-enyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109483880
1-hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 109483724
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
CID 109483183
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
methyl 5-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]pentanoate
CID 109483865
3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499097
tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate
CID 109484339
1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109483536
3-(4-ethoxybutyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497993
3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]-N-propylpropanamide
CID 109483309
3-[2-(cyclopropylmethoxy)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499132

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine?
The IUPAC name of 1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine (CID 109483197) is 1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine.
What is the SMILES notation for 1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine?
The canonical SMILES for 1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine is C=CCCCCCN(C)/C(=N/C)NCCOC.
What is the InChIKey of 1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine?
The InChIKey is OEWGPKCOCITZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-5-6-7-8-9-11-16(3)13(14-2)15-10-12-17-4/h5H,1,6-12H2,2-4H3,(H,14,15).
What are the key properties of 1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine?
1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine 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 1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine is sourced from PubChem (CID 109483197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).