2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine

C12H27N3O — CID 111225563

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCCCOCC(C)C
InChIInChI=1S/C12H27N3O/c1-5-7-14-12(13-4)15-8-6-9-16-10-11(2)3/h11H,5-10H2,1-4H3,(H2,13,14,15)
InChIKeyQJTAOGAQMHVTAT-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.62
Rot. Bonds8

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine (PubChem CID 111225563) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
PubChem CID111225563
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCCCOCC(C)C
InChIInChI=1S/C12H27N3O/c1-5-7-14-12(13-4)15-8-6-9-16-10-11(2)3/h11H,5-10H2,1-4H3,(H2,13,14,15)
InChIKeyQJTAOGAQMHVTAT-UHFFFAOYSA-N
XLogP1.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.62
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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Related Compounds

1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111161882
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-propylguanidine;hydroiodide
CID 111227714
1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401893
1-(2-cyclopropylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111604861
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401861
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401731
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402015
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111692531
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111768537
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
1-cyclopropyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 75511893

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine (CID 111225563) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine is CCCN/C(=N\C)NCCCOCC(C)C.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine?
The InChIKey is QJTAOGAQMHVTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-5-7-14-12(13-4)15-8-6-9-16-10-11(2)3/h11H,5-10H2,1-4H3,(H2,13,14,15).
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine has a molecular weight of 229.37 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine is sourced from PubChem (CID 111225563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).