1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C25H32IN3O3 — CID 111672857

IUPAC1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCc2ccccc2)cc1)NCC(C)(O)c1ccco1.I
InChIInChI=1S/C25H31N3O3.HI/c1-3-26-24(28-19-25(2,29)23-10-7-15-31-23)27-16-20-11-13-22(14-12-20)18-30-17-21-8-5-4-6-9-21;/h4-15,29H,3,16-19H2,1-2H3,(H2,26,27,28);1H
InChIKeyIUTKLTFJJXVOLO-UHFFFAOYSA-N
MW549.45 g/mol
LogP4.58
Rot. Bonds10

About 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111672857) has the molecular formula C25H32IN3O3 and a molecular weight of 549.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111672857
Molecular FormulaC25H32IN3O3
Molecular Weight549.45 g/mol
Exact Mass549.15
IUPAC Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(COCc2ccccc2)cc1)NCC(C)(O)c1ccco1.I
InChIInChI=1S/C25H31N3O3.HI/c1-3-26-24(28-19-25(2,29)23-10-7-15-31-23)27-16-20-11-13-22(14-12-20)18-30-17-21-8-5-4-6-9-21;/h4-15,29H,3,16-19H2,1-2H3,(H2,26,27,28);1H
InChIKeyIUTKLTFJJXVOLO-UHFFFAOYSA-N
XLogP4.58
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 54.58
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111492847
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111672345
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511753
4-[[[ethylamino-[[2-(furan-2-yl)-2-hydroxypropyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111672471
1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110925501
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111519354
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672041
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672042
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111671926
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111518289
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111672407
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 111672443

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111672857) is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(COCc2ccccc2)cc1)NCC(C)(O)c1ccco1.I.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IUTKLTFJJXVOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3.HI/c1-3-26-24(28-19-25(2,29)23-10-7-15-31-23)27-16-20-11-13-22(14-12-20)18-30-17-21-8-5-4-6-9-21;/h4-15,29H,3,16-19H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 549.45 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111672857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).