1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine

C15H25N3O2 — CID 110921001

IUPAC1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine
SMILESCCC(C)N/C(N)=N/CCCOc1ccc(OC)cc1
InChIInChI=1S/C15H25N3O2/c1-4-12(2)18-15(16)17-10-5-11-20-14-8-6-13(19-3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H3,16,17,18)
InChIKeyZLZAHEFMAMITRG-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.17
Rot. Bonds8

About 1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine

1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine (PubChem CID 110921001) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine
PubChem CID110921001
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine
SMILESCCC(C)N/C(N)=N/CCCOc1ccc(OC)cc1
InChIInChI=1S/C15H25N3O2/c1-4-12(2)18-15(16)17-10-5-11-20-14-8-6-13(19-3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H3,16,17,18)
InChIKeyZLZAHEFMAMITRG-UHFFFAOYSA-N
XLogP2.17
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-butan-2-yl-4-(4-methoxyphenoxy)butanamide
CID 19175097
2-(3-ethoxypropyl)-1-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111036221
1-butan-2-yl-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110920131
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127351
2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111089027
1-butan-2-yl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110943993
1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111036212
1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073084
2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate
CID 8774947
1-propan-2-yl-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071967
2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine
CID 111088989
2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine
CID 111044090

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine (CID 110921001) is 1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine is CCC(C)N/C(N)=N/CCCOc1ccc(OC)cc1.
What is the InChIKey of 1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine?
The InChIKey is ZLZAHEFMAMITRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-12(2)18-15(16)17-10-5-11-20-14-8-6-13(19-3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H3,16,17,18).
What are the key properties of 1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine?
1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine has a molecular weight of 279.38 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine is sourced from PubChem (CID 110921001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).