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

C21H31IN4O2 — CID 109411080

IUPAC1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(C)C)nc1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C21H30N4O2.HI/c1-4-22-21(25-14-19(15-26)18-8-6-5-7-9-18)24-13-17-10-11-20(23-12-17)27-16(2)3;/h5-12,16,19,26H,4,13-15H2,1-3H3,(H2,22,24,25);1H
InChIKeyGBXWILIDBVMBKV-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.32
Rot. Bonds9

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

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 109411080) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID109411080
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(C)C)nc1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C21H30N4O2.HI/c1-4-22-21(25-14-19(15-26)18-8-6-5-7-9-18)24-13-17-10-11-20(23-12-17)27-16(2)3;/h5-12,16,19,26H,4,13-15H2,1-3H3,(H2,22,24,25);1H
InChIKeyGBXWILIDBVMBKV-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 109409031
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111714782
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109408582
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410338
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111701744
2-[[N-ethyl-N'-[(6-propan-2-yloxy-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365528
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111716088
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111362555
1-cyclopropyl-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 110988306
1-ethyl-3-(2-methylcyclopropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111961038
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 109410964
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109408000

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 109411080) is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC(C)C)nc1)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is GBXWILIDBVMBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-4-22-21(25-14-19(15-26)18-8-6-5-7-9-18)24-13-17-10-11-20(23-12-17)27-16(2)3;/h5-12,16,19,26H,4,13-15H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109411080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).