1-(4-methoxybutyl)-1-methylguanidine

C7H17N3O — CID 18681260

IUPAC1-(4-methoxybutyl)-1-methylguanidine
SMILES[H]/N=C(\N)N(C)CCCCOC
InChIInChI=1S/C7H17N3O/c1-10(7(8)9)5-3-4-6-11-2/h3-6H2,1-2H3,(H3,8,9)
InChIKeyNWZFXHIYHZQLBY-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.24
Rot. Bonds5

About 1-(4-methoxybutyl)-1-methylguanidine

1-(4-methoxybutyl)-1-methylguanidine (PubChem CID 18681260) has the molecular formula C7H17N3O and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-1-methylguanidine.

Molecular Properties

Compound Name1-(4-methoxybutyl)-1-methylguanidine
PubChem CID18681260
Molecular FormulaC7H17N3O
Molecular Weight159.23 g/mol
Exact Mass159.14
IUPAC Name1-(4-methoxybutyl)-1-methylguanidine
SMILES[H]/N=C(\N)N(C)CCCCOC
InChIInChI=1S/C7H17N3O/c1-10(7(8)9)5-3-4-6-11-2/h3-6H2,1-2H3,(H3,8,9)
InChIKeyNWZFXHIYHZQLBY-UHFFFAOYSA-N
XLogP0.24
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.24
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-1-methylguanidine?
The IUPAC name of 1-(4-methoxybutyl)-1-methylguanidine (CID 18681260) is 1-(4-methoxybutyl)-1-methylguanidine.
What is the SMILES notation for 1-(4-methoxybutyl)-1-methylguanidine?
The canonical SMILES for 1-(4-methoxybutyl)-1-methylguanidine is [H]/N=C(\N)N(C)CCCCOC.
What is the InChIKey of 1-(4-methoxybutyl)-1-methylguanidine?
The InChIKey is NWZFXHIYHZQLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O/c1-10(7(8)9)5-3-4-6-11-2/h3-6H2,1-2H3,(H3,8,9).
What are the key properties of 1-(4-methoxybutyl)-1-methylguanidine?
1-(4-methoxybutyl)-1-methylguanidine has a molecular weight of 159.23 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-1-methylguanidine is sourced from PubChem (CID 18681260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).