1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide

C22H34IN3O4 — CID 111664566

IUPAC1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ccc(C/N=C(\NCC)NCC(C)(O)c2ccc(C)o2)cc1OC.I
InChIInChI=1S/C22H33N3O4.HI/c1-6-12-28-18-10-9-17(13-19(18)27-5)14-24-21(23-7-2)25-15-22(4,26)20-11-8-16(3)29-20;/h8-11,13,26H,6-7,12,14-15H2,1-5H3,(H2,23,24,25);1H
InChIKeyYKNXHPNSBRXOLF-UHFFFAOYSA-N
MW531.44 g/mol
LogP3.97
Rot. Bonds10

About 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111664566) has the molecular formula C22H34IN3O4 and a molecular weight of 531.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111664566
Molecular FormulaC22H34IN3O4
Molecular Weight531.44 g/mol
Exact Mass531.16
IUPAC Name1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ccc(C/N=C(\NCC)NCC(C)(O)c2ccc(C)o2)cc1OC.I
InChIInChI=1S/C22H33N3O4.HI/c1-6-12-28-18-10-9-17(13-19(18)27-5)14-24-21(23-7-2)25-15-22(4,26)20-11-8-16(3)29-20;/h8-11,13,26H,6-7,12,14-15H2,1-5H3,(H2,23,24,25);1H
InChIKeyYKNXHPNSBRXOLF-UHFFFAOYSA-N
XLogP3.97
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111664161
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine
CID 111672998
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111663447
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663305
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664292
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
CID 111228307
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663751
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664322
2-benzyl-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663799
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111663522
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 111366562
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111664233

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide (CID 111664566) is 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide is CCCOc1ccc(C/N=C(\NCC)NCC(C)(O)c2ccc(C)o2)cc1OC.I.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YKNXHPNSBRXOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4.HI/c1-6-12-28-18-10-9-17(13-19(18)27-5)14-24-21(23-7-2)25-15-22(4,26)20-11-8-16(3)29-20;/h8-11,13,26H,6-7,12,14-15H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methoxy-4-propoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111664566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).