2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine

C12H27N3O — CID 111087551

IUPAC2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine
SMILESCOCCCCC/N=C(\N)NCCC(C)C
InChIInChI=1S/C12H27N3O/c1-11(2)7-9-15-12(13)14-8-5-4-6-10-16-3/h11H,4-10H2,1-3H3,(H3,13,14,15)
InChIKeyGGVTVPPVLWFNBY-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.75
Rot. Bonds9

About 2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine

2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine (PubChem CID 111087551) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine
PubChem CID111087551
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine
SMILESCOCCCCC/N=C(\N)NCCC(C)C
InChIInChI=1S/C12H27N3O/c1-11(2)7-9-15-12(13)14-8-5-4-6-10-16-3/h11H,4-10H2,1-3H3,(H3,13,14,15)
InChIKeyGGVTVPPVLWFNBY-UHFFFAOYSA-N
XLogP1.75
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.75
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-(2-methoxyethyl)-2-(7-methyloctyl)guanidine;hydroiodide
CID 110925122
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
2-[7-(dimethylamino)heptyl]-1-(3-methylbutyl)guanidine
CID 111084873
2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111818207
tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 111811339
1-amino-2-(4-methoxybutyl)guanidine
CID 64866664
1-ethyl-2-(5-methoxypentyl)-3-(5-methylhexan-2-yl)guanidine
CID 111204310
ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate
CID 111025589
2-(3-cyclopropylpropyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111816691
2-[3-(dipropylamino)propyl]-1-(3-methylbutyl)guanidine
CID 111077417
ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate;hydroiodide
CID 111025588
1-tert-butyl-2-(5-methoxypentyl)guanidine
CID 103646401

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine?
The IUPAC name of 2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine (CID 111087551) is 2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine?
The canonical SMILES for 2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine is COCCCCC/N=C(\N)NCCC(C)C.
What is the InChIKey of 2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine?
The InChIKey is GGVTVPPVLWFNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-11(2)7-9-15-12(13)14-8-5-4-6-10-16-3/h11H,4-10H2,1-3H3,(H3,13,14,15).
What are the key properties of 2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine?
2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine has a molecular weight of 229.37 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine is sourced from PubChem (CID 111087551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).