1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine

C14H31N3O — CID 111637964

IUPAC1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine
SMILESCCN/C(=N\CCCOC)NCCCC(C)(C)C
InChIInChI=1S/C14H31N3O/c1-6-15-13(17-11-8-12-18-5)16-10-7-9-14(2,3)4/h6-12H2,1-5H3,(H2,15,16,17)
InChIKeyVADOPTZPGKULIM-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.40
Rot. Bonds8

About 1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine

1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine (PubChem CID 111637964) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine
PubChem CID111637964
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine
SMILESCCN/C(=N\CCCOC)NCCCC(C)(C)C
InChIInChI=1S/C14H31N3O/c1-6-15-13(17-11-8-12-18-5)16-10-7-9-14(2,3)4/h6-12H2,1-5H3,(H2,15,16,17)
InChIKeyVADOPTZPGKULIM-UHFFFAOYSA-N
XLogP2.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.40
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-ethyl-2-(3-methoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111547876
2-(4,4-dimethylpentyl)-1,3-diethylguanidine
CID 111444529
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
1-ethyl-2,3-bis(2-methoxyethyl)guanidine
CID 110940924
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974594
2-(3-ethoxypropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940605
2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111637938
1,3-diethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110926989
1-ethyl-2-(3-methoxypropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 110976812
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-(3-methoxypropyl)guanidine
CID 110974537
1-ethyl-2-(3-methoxypropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110974029

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine?
The IUPAC name of 1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine (CID 111637964) is 1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine.
What is the SMILES notation for 1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine?
The canonical SMILES for 1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine is CCN/C(=N\CCCOC)NCCCC(C)(C)C.
What is the InChIKey of 1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine?
The InChIKey is VADOPTZPGKULIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-6-15-13(17-11-8-12-18-5)16-10-7-9-14(2,3)4/h6-12H2,1-5H3,(H2,15,16,17).
What are the key properties of 1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine?
1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine has a molecular weight of 257.42 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine is sourced from PubChem (CID 111637964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).