1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C21H31IN4O2 — CID 109417991

IUPAC1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1C/N=C(\NCC)NCC(C)(O)c1ccccc1.I
InChIInChI=1S/C21H30N4O2.HI/c1-4-14-27-19-17(10-9-13-23-19)15-24-20(22-5-2)25-16-21(3,26)18-11-7-6-8-12-18;/h6-13,26H,4-5,14-16H2,1-3H3,(H2,22,24,25);1H
InChIKeyQGWWPNIDQRYCSE-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.45
Rot. Bonds9

About 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 109417991) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID109417991
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1C/N=C(\NCC)NCC(C)(O)c1ccccc1.I
InChIInChI=1S/C21H30N4O2.HI/c1-4-14-27-19-17(10-9-13-23-19)15-24-20(22-5-2)25-16-21(3,26)18-11-7-6-8-12-18;/h6-13,26H,4-5,14-16H2,1-3H3,(H2,22,24,25);1H
InChIKeyQGWWPNIDQRYCSE-UHFFFAOYSA-N
XLogP3.45
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
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': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 109417008
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 109417046
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111656084
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 109419966
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111663522
1-ethyl-3-propan-2-yl-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111124552
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 111710259
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111672656
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314096
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850233
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110939813
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004612

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 109417991) is 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCOc1ncccc1C/N=C(\NCC)NCC(C)(O)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is QGWWPNIDQRYCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-4-14-27-19-17(10-9-13-23-19)15-24-20(22-5-2)25-16-21(3,26)18-11-7-6-8-12-18;/h6-13,26H,4-5,14-16H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109417991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).