1-(4-methoxybutyl)-2-propylguanidine

C9H21N3O — CID 62362682

IUPAC1-(4-methoxybutyl)-2-propylguanidine
SMILESCCC/N=C(\N)NCCCCOC
InChIInChI=1S/C9H21N3O/c1-3-6-11-9(10)12-7-4-5-8-13-2/h3-8H2,1-2H3,(H3,10,11,12)
InChIKeyADVWAWFSLWJBDM-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.73
Rot. Bonds7

About 1-(4-methoxybutyl)-2-propylguanidine

1-(4-methoxybutyl)-2-propylguanidine (PubChem CID 62362682) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-2-propylguanidine.

Molecular Properties

Compound Name1-(4-methoxybutyl)-2-propylguanidine
PubChem CID62362682
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name1-(4-methoxybutyl)-2-propylguanidine
SMILESCCC/N=C(\N)NCCCCOC
InChIInChI=1S/C9H21N3O/c1-3-6-11-9(10)12-7-4-5-8-13-2/h3-8H2,1-2H3,(H3,10,11,12)
InChIKeyADVWAWFSLWJBDM-UHFFFAOYSA-N
XLogP0.73
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.73
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)-2-propylguanidine?
The IUPAC name of 1-(4-methoxybutyl)-2-propylguanidine (CID 62362682) is 1-(4-methoxybutyl)-2-propylguanidine.
What is the SMILES notation for 1-(4-methoxybutyl)-2-propylguanidine?
The canonical SMILES for 1-(4-methoxybutyl)-2-propylguanidine is CCC/N=C(\N)NCCCCOC.
What is the InChIKey of 1-(4-methoxybutyl)-2-propylguanidine?
The InChIKey is ADVWAWFSLWJBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-3-6-11-9(10)12-7-4-5-8-13-2/h3-8H2,1-2H3,(H3,10,11,12).
What are the key properties of 1-(4-methoxybutyl)-2-propylguanidine?
1-(4-methoxybutyl)-2-propylguanidine has a molecular weight of 187.29 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-2-propylguanidine is sourced from PubChem (CID 62362682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).