1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine

C20H27N3O3 — CID 111816118

IUPAC1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCCc2ccc(O)cc2)c1
InChIInChI=1S/C20H27N3O3/c1-3-25-17-11-12-19(26-4-2)18(14-17)23-20(21)22-13-5-6-15-7-9-16(24)10-8-15/h7-12,14,24H,3-6,13H2,1-2H3,(H3,21,22,23)
InChIKeyKZKLOWOKTCPLRJ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.55
Rot. Bonds9

About 1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine

1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine (PubChem CID 111816118) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
PubChem CID111816118
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCCc2ccc(O)cc2)c1
InChIInChI=1S/C20H27N3O3/c1-3-25-17-11-12-19(26-4-2)18(14-17)23-20(21)22-13-5-6-15-7-9-16(24)10-8-15/h7-12,14,24H,3-6,13H2,1-2H3,(H3,21,22,23)
InChIKeyKZKLOWOKTCPLRJ-UHFFFAOYSA-N
XLogP3.55
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111813881
2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine
CID 111802352
1-(2,5-diethoxyphenyl)-2-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111066603
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111098843
1-(2,5-diethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine
CID 111040745
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
N-[3-[[amino-(2,5-diethoxyanilino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111817816
2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816087
2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine (CID 111816118) is 1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine is CCOc1ccc(OCC)c(N/C(N)=N/CCCc2ccc(O)cc2)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine?
The InChIKey is KZKLOWOKTCPLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-3-25-17-11-12-19(26-4-2)18(14-17)23-20(21)22-13-5-6-15-7-9-16(24)10-8-15/h7-12,14,24H,3-6,13H2,1-2H3,(H3,21,22,23).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine?
1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine has a molecular weight of 357.45 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine is sourced from PubChem (CID 111816118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).