3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine

C18H38N4O — CID 109483385

IUPAC3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCC(CCN(C)C)OCC
InChIInChI=1S/C18H38N4O/c1-7-9-10-11-12-14-22(6)18(19-3)20-16-17(23-8-2)13-15-21(4)5/h7,17H,1,8-16H2,2-6H3,(H,19,20)
InChIKeyVQPCHRJUJPJURN-UHFFFAOYSA-N
MW326.53 g/mol
LogP2.60
Rot. Bonds13

About 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine

3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine (PubChem CID 109483385) has the molecular formula C18H38N4O and a molecular weight of 326.53 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine
PubChem CID109483385
Molecular FormulaC18H38N4O
Molecular Weight326.53 g/mol
Exact Mass326.30
IUPAC Name3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCC(CCN(C)C)OCC
InChIInChI=1S/C18H38N4O/c1-7-9-10-11-12-14-22(6)18(19-3)20-16-17(23-8-2)13-15-21(4)5/h7,17H,1,8-16H2,2-6H3,(H,19,20)
InChIKeyVQPCHRJUJPJURN-UHFFFAOYSA-N
XLogP2.60
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 52.60
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483768
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197
3-(4-ethoxybutyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497993
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
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
CID 109483183
1-hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 109483724
methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
CID 109496058
3-[2-(dimethylamino)-4-methylpentyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496708
3-[2-[cyclopropyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499441
1-hept-6-enyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109483880

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The IUPAC name of 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine (CID 109483385) is 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The canonical SMILES for 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine is C=CCCCCCN(C)/C(=N/C)NCC(CCN(C)C)OCC.
What is the InChIKey of 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The InChIKey is VQPCHRJUJPJURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O/c1-7-9-10-11-12-14-22(6)18(19-3)20-16-17(23-8-2)13-15-21(4)5/h7,17H,1,8-16H2,2-6H3,(H,19,20).
What are the key properties of 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine?
3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine has a molecular weight of 326.53 g/mol, XLogP of 2.60, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine is sourced from PubChem (CID 109483385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).