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

C22H34IN5O — CID 109418017

IUPAC2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCC(C)(O)c1ccccc1.I
InChIInChI=1S/C22H33N5O.HI/c1-5-23-21(26-17-22(4,28)19-11-9-8-10-12-19)25-16-18-13-14-20(24-15-18)27(6-2)7-3;/h8-15,28H,5-7,16-17H2,1-4H3,(H2,23,25,26);1H
InChIKeyGTHKSKRWDRMWMR-UHFFFAOYSA-N
MW511.45 g/mol
LogP3.51
Rot. Bonds9

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

2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109418017) has the molecular formula C22H34IN5O and a molecular weight of 511.45 g/mol. Its IUPAC name is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
PubChem CID109418017
Molecular FormulaC22H34IN5O
Molecular Weight511.45 g/mol
Exact Mass511.18
IUPAC Name2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCC(C)(O)c1ccccc1.I
InChIInChI=1S/C22H33N5O.HI/c1-5-23-21(26-17-22(4,28)19-11-9-8-10-12-19)25-16-18-13-14-20(24-15-18)27(6-2)7-3;/h8-15,28H,5-7,16-17H2,1-4H3,(H2,23,25,26);1H
InChIKeyGTHKSKRWDRMWMR-UHFFFAOYSA-N
XLogP3.51
TPSA72.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 53.51
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-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419992
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967537
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-propylguanidine
CID 111228303
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418128
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 109418108
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418390
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417028
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
CID 111233257
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417657
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417621
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109418583
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109417242

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109418017) is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCC(C)(O)c1ccccc1.I.
What is the InChIKey of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is GTHKSKRWDRMWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.HI/c1-5-23-21(26-17-22(4,28)19-11-9-8-10-12-19)25-16-18-13-14-20(24-15-18)27(6-2)7-3;/h8-15,28H,5-7,16-17H2,1-4H3,(H2,23,25,26);1H.
What are the key properties of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109418017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).