3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine

C18H37N3O2 — CID 109483549

IUPAC3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCCOCCOCCCC
InChIInChI=1S/C18H37N3O2/c1-5-7-9-10-11-13-21(4)18(19-3)20-12-15-23-17-16-22-14-8-6-2/h5H,1,6-17H2,2-4H3,(H,19,20)
InChIKeyZMWLZOLSAYIDRD-UHFFFAOYSA-N
MW327.51 g/mol
LogP3.07
Rot. Bonds15

About 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine

3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine (PubChem CID 109483549) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine
PubChem CID109483549
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Name3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCCOCCOCCCC
InChIInChI=1S/C18H37N3O2/c1-5-7-9-10-11-13-21(4)18(19-3)20-12-15-23-17-16-22-14-8-6-2/h5H,1,6-17H2,2-4H3,(H,19,20)
InChIKeyZMWLZOLSAYIDRD-UHFFFAOYSA-N
XLogP3.07
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 53.07
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

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
3-Ethyl-1-hept-6-enyl-2-(2-methoxy-2-methylpropyl)-1-methylguanidine
CID 109483107
1-Hept-6-enyl-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109483152
1-Hept-6-enyl-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine
CID 109483153
3-Ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109483158
3-Ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 109483159
3-Ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine;hydroiodide
CID 109483164
3-Ethyl-1-hept-6-enyl-2-(5-methoxypentyl)-1-methylguanidine
CID 109483165
1-Hept-6-enyl-1,2-dimethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 109483175

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The IUPAC name of 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine (CID 109483549) is 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine is C=CCCCCCN(C)/C(=N/C)NCCOCCOCCCC.
What is the InChIKey of 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine?
The InChIKey is ZMWLZOLSAYIDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2/c1-5-7-9-10-11-13-21(4)18(19-3)20-12-15-23-17-16-22-14-8-6-2/h5H,1,6-17H2,2-4H3,(H,19,20).
What are the key properties of 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine?
3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine has a molecular weight of 327.51 g/mol, XLogP of 3.07, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-butoxyethoxy)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine is sourced from PubChem (CID 109483549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).