2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine

C16H27N3O — CID 111787907

IUPAC2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine
SMILESCCCCCN/C(=N\C)NCC(C)Oc1ccccc1
InChIInChI=1S/C16H27N3O/c1-4-5-9-12-18-16(17-3)19-13-14(2)20-15-10-7-6-8-11-15/h6-8,10-11,14H,4-5,9,12-13H2,1-3H3,(H2,17,18,19)
InChIKeyJIMVVHAVFPARIE-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.81
Rot. Bonds8

About 2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine

2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine (PubChem CID 111787907) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine
PubChem CID111787907
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine
SMILESCCCCCN/C(=N\C)NCC(C)Oc1ccccc1
InChIInChI=1S/C16H27N3O/c1-4-5-9-12-18-16(17-3)19-13-14(2)20-15-10-7-6-8-11-15/h6-8,10-11,14H,4-5,9,12-13H2,1-3H3,(H2,17,18,19)
InChIKeyJIMVVHAVFPARIE-UHFFFAOYSA-N
XLogP2.81
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.81
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-butyl-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111787982
2-methyl-1-(2-phenoxypropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111787920
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
1-butyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502959
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512865
1-(4-ethoxybutyl)-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679689
1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678445
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111988988
1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111239504
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788526
1-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111547220

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine?
The IUPAC name of 2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine (CID 111787907) is 2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine.
What is the SMILES notation for 2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine?
The canonical SMILES for 2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine is CCCCCN/C(=N\C)NCC(C)Oc1ccccc1.
What is the InChIKey of 2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine?
The InChIKey is JIMVVHAVFPARIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-5-9-12-18-16(17-3)19-13-14(2)20-15-10-7-6-8-11-15/h6-8,10-11,14H,4-5,9,12-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine?
2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine is sourced from PubChem (CID 111787907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).