2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine

C16H27N3O — CID 111087608

IUPAC2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
SMILESCOCCCCC/N=C(\N)Nc1cccc(C(C)C)c1
InChIInChI=1S/C16H27N3O/c1-13(2)14-8-7-9-15(12-14)19-16(17)18-10-5-4-6-11-20-3/h7-9,12-13H,4-6,10-11H2,1-3H3,(H3,17,18,19)
InChIKeyWIVYNEHNNCEULG-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.35
Rot. Bonds8

About 2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine

2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine (PubChem CID 111087608) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
PubChem CID111087608
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine
SMILESCOCCCCC/N=C(\N)Nc1cccc(C(C)C)c1
InChIInChI=1S/C16H27N3O/c1-13(2)14-8-7-9-15(12-14)19-16(17)18-10-5-4-6-11-20-3/h7-9,12-13H,4-6,10-11H2,1-3H3,(H3,17,18,19)
InChIKeyWIVYNEHNNCEULG-UHFFFAOYSA-N
XLogP3.35
TPSA59.64 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 ≤ 53.35
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

2-[2-(2-methoxyethoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111069303
2-[3-(2-hydroxyethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 110018620
methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
CID 111063925
2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111099258
ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
CID 111025644
2-[3-(4-hydroxyphenyl)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111816054
2-(3-methylsulfonylpropyl)-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111067197
1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
CID 111023612
2-(2-methoxy-2-phenylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111043614
1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111087548
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine?
The IUPAC name of 2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine (CID 111087608) is 2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine.
What is the SMILES notation for 2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine?
The canonical SMILES for 2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine is COCCCCC/N=C(\N)Nc1cccc(C(C)C)c1.
What is the InChIKey of 2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine?
The InChIKey is WIVYNEHNNCEULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13(2)14-8-7-9-15(12-14)19-16(17)18-10-5-4-6-11-20-3/h7-9,12-13H,4-6,10-11H2,1-3H3,(H3,17,18,19).
What are the key properties of 2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine?
2-(5-methoxypentyl)-1-(3-propan-2-ylphenyl)guanidine has a molecular weight of 277.41 g/mol, XLogP of 3.35, 8 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-propan-2-ylphenyl)guanidine is sourced from PubChem (CID 111087608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).