2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine

C14H23N3O — CID 111227763

IUPAC2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCCOc1cccc(C)c1
InChIInChI=1S/C14H23N3O/c1-4-8-16-14(15-3)17-9-10-18-13-7-5-6-12(2)11-13/h5-7,11H,4,8-10H2,1-3H3,(H2,15,16,17)
InChIKeyAZGYUEOEBQYRCR-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.95
Rot. Bonds6

About 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine

2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine (PubChem CID 111227763) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine
PubChem CID111227763
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCCOc1cccc(C)c1
InChIInChI=1S/C14H23N3O/c1-4-8-16-14(15-3)17-9-10-18-13-7-5-6-12(2)11-13/h5-7,11H,4,8-10H2,1-3H3,(H2,15,16,17)
InChIKeyAZGYUEOEBQYRCR-UHFFFAOYSA-N
XLogP1.95
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.95
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-(3-methoxypropyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 110975279
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778794
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123750
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794062
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193756
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111366827
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111366801
2-methyl-1-(2-methylcyclopropyl)-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366816
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111366866
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 111775818
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707344
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366806

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine (CID 111227763) is 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine is CCCN/C(=N\C)NCCOc1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine?
The InChIKey is AZGYUEOEBQYRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-4-8-16-14(15-3)17-9-10-18-13-7-5-6-12(2)11-13/h5-7,11H,4,8-10H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine?
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine has a molecular weight of 249.36 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine is sourced from PubChem (CID 111227763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).