2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine

C21H27N3O2 — CID 136677997

IUPAC2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H27N3O2/c1-2-14-23-21(22)24-15-6-7-16-25-19-10-12-20(13-11-19)26-17-18-8-4-3-5-9-18/h2-5,8-13H,1,6-7,14-17H2,(H3,22,23,24)
InChIKeyLIDWQXQOALEKIH-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.51
Rot. Bonds11

About 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine

2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine (PubChem CID 136677997) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine
PubChem CID136677997
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H27N3O2/c1-2-14-23-21(22)24-15-6-7-16-25-19-10-12-20(13-11-19)26-17-18-8-4-3-5-9-18/h2-5,8-13H,1,6-7,14-17H2,(H3,22,23,24)
InChIKeyLIDWQXQOALEKIH-UHFFFAOYSA-N
XLogP3.51
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine
CID 111044090
[2-oxo-2-(prop-2-enylamino)ethyl] 4-phenylmethoxybenzoate
CID 2607556
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
2-[4-(4-fluorophenoxy)butyl]-1-phenylguanidine
CID 110925211
8-(4-phenylmethoxyphenoxy)octan-1-amine
CID 16720538
1-(2-phenoxyethyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111028419
2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine
CID 136700156
2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110062247
1-(4-methoxyphenyl)-2-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111072148
1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine
CID 111093625
1-[2-(4-chlorophenoxy)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111032317
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine?
The IUPAC name of 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine (CID 136677997) is 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine.
What is the SMILES notation for 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine?
The canonical SMILES for 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine is C=CCN/C(N)=N/CCCCOc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine?
The InChIKey is LIDWQXQOALEKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-14-23-21(22)24-15-6-7-16-25-19-10-12-20(13-11-19)26-17-18-8-4-3-5-9-18/h2-5,8-13H,1,6-7,14-17H2,(H3,22,23,24).
What are the key properties of 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine?
2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine has a molecular weight of 353.47 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine is sourced from PubChem (CID 136677997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).