1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine

C22H33N3O3 — CID 111664527

IUPAC1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCCOCc1ccccc1
InChIInChI=1S/C22H33N3O3/c1-4-23-21(25-17-22(3,26)20-13-12-18(2)28-20)24-14-8-9-15-27-16-19-10-6-5-7-11-19/h5-7,10-13,26H,4,8-9,14-17H2,1-3H3,(H2,23,24,25)
InChIKeyCPNJCSABTULRCO-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.35
Rot. Bonds11

About 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine (PubChem CID 111664527) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine
PubChem CID111664527
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCCOCc1ccccc1
InChIInChI=1S/C22H33N3O3/c1-4-23-21(25-17-22(3,26)20-13-12-18(2)28-20)24-14-8-9-15-27-16-19-10-6-5-7-11-19/h5-7,10-13,26H,4,8-9,14-17H2,1-3H3,(H2,23,24,25)
InChIKeyCPNJCSABTULRCO-UHFFFAOYSA-N
XLogP3.35
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.35
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-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663171
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-methoxyethyl)guanidine
CID 111663695
1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111664449
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111595101
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111664383
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663419
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111663678
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 111664469
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111664576
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111663244
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111660659
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664532

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine (CID 111664527) is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCCOCc1ccccc1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine?
The InChIKey is CPNJCSABTULRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-4-23-21(25-17-22(3,26)20-13-12-18(2)28-20)24-14-8-9-15-27-16-19-10-6-5-7-11-19/h5-7,10-13,26H,4,8-9,14-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine?
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine has a molecular weight of 387.52 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(4-phenylmethoxybutyl)guanidine is sourced from PubChem (CID 111664527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).