1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C25H31IN4O3 — CID 109408289

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCCOc2ccccc2)nc1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C25H30N4O3.HI/c1-26-25(29-18-22(19-30)21-8-4-2-5-9-21)28-17-20-12-13-24(27-16-20)32-15-14-31-23-10-6-3-7-11-23;/h2-13,16,22,30H,14-15,17-19H2,1H3,(H2,26,28,29);1H
InChIKeyXHTHMIAZZNDVEO-UHFFFAOYSA-N
MW562.45 g/mol
LogP3.60
Rot. Bonds11

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 109408289) has the molecular formula C25H31IN4O3 and a molecular weight of 562.45 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID109408289
Molecular FormulaC25H31IN4O3
Molecular Weight562.45 g/mol
Exact Mass562.14
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCCOc2ccccc2)nc1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C25H30N4O3.HI/c1-26-25(29-18-22(19-30)21-8-4-2-5-9-21)28-17-20-12-13-24(27-16-20)32-15-14-31-23-10-6-3-7-11-23;/h2-13,16,22,30H,14-15,17-19H2,1H3,(H2,26,28,29);1H
InChIKeyXHTHMIAZZNDVEO-UHFFFAOYSA-N
XLogP3.60
TPSA88.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.45
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 109409031
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266290
2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940974
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005075
2-methyl-1-(2-phenoxyethyl)-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111834161
1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111010725
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109409779
2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193681
tert-butyl N-[2-[[N'-methyl-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885289
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111844188
2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585239
1-(3-hydroxy-2-phenylpropyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109408704

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 109408289) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OCCOc2ccccc2)nc1)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is XHTHMIAZZNDVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.HI/c1-26-25(29-18-22(19-30)21-8-4-2-5-9-21)28-17-20-12-13-24(27-16-20)32-15-14-31-23-10-6-3-7-11-23;/h2-13,16,22,30H,14-15,17-19H2,1H3,(H2,26,28,29);1H.
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 562.45 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109408289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).