1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine

C22H31N3O3 — CID 136727076

IUPAC1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(=N/CC(O)c1ccc(OC(C)C)cc1)NCCc1ccco1
InChIInChI=1S/C22H31N3O3/c1-16(2)14-24-22(23-12-11-19-6-5-13-27-19)25-15-21(26)18-7-9-20(10-8-18)28-17(3)4/h5-10,13,17,21,26H,1,11-12,14-15H2,2-4H3,(H2,23,24,25)
InChIKeyACUNNIYLNJQRAV-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.45
Rot. Bonds10

About 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine

1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine (PubChem CID 136727076) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine
PubChem CID136727076
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(=N/CC(O)c1ccc(OC(C)C)cc1)NCCc1ccco1
InChIInChI=1S/C22H31N3O3/c1-16(2)14-24-22(23-12-11-19-6-5-13-27-19)25-15-21(26)18-7-9-20(10-8-18)28-17(3)4/h5-10,13,17,21,26H,1,11-12,14-15H2,2-4H3,(H2,23,24,25)
InChIKeyACUNNIYLNJQRAV-UHFFFAOYSA-N
XLogP3.45
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine
CID 110057648
2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136701220
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 110057616
1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-phenylethyl)-3-propylguanidine
CID 111981601
1-[2-(furan-2-yl)ethyl]-2-(2-hydroxy-2-phenylethyl)-3-(2-methoxyethyl)guanidine
CID 111981615
1-[2-(furan-2-yl)ethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 110057608
1-[2-(furan-2-yl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylprop-2-enyl)guanidine
CID 136922967
1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110057611
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 109494067
1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(oxan-2-ylmethyl)guanidine
CID 110057622
2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine
CID 111231943
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 111356537

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine (CID 136727076) is 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(=N/CC(O)c1ccc(OC(C)C)cc1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine?
The InChIKey is ACUNNIYLNJQRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-16(2)14-24-22(23-12-11-19-6-5-13-27-19)25-15-21(26)18-7-9-20(10-8-18)28-17(3)4/h5-10,13,17,21,26H,1,11-12,14-15H2,2-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine has a molecular weight of 385.51 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 136727076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).