1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

C21H37IN4O2 — CID 111983212

IUPAC1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NCCN1CCCCC1CC.I
InChIInChI=1S/C21H36N4O2.HI/c1-4-18-8-6-7-14-25(18)15-13-23-21(22-5-2)24-16-20(26)17-9-11-19(27-3)12-10-17;/h9-12,18,20,26H,4-8,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyTWSXVMOTZKWCGD-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.17
Rot. Bonds9

About 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111983212) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111983212
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NCCN1CCCCC1CC.I
InChIInChI=1S/C21H36N4O2.HI/c1-4-18-8-6-7-14-25(18)15-13-23-21(22-5-2)24-16-20(26)17-9-11-19(27-3)12-10-17;/h9-12,18,20,26H,4-8,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyTWSXVMOTZKWCGD-UHFFFAOYSA-N
XLogP3.17
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.17
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-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine
CID 111983207
2-[[ethylamino-[2-(2-ethylpiperidin-1-yl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111567735
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[(6-methoxy-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111568464
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111567710
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111990912
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine
CID 111567711
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109493467
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111568248
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111262628
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 109494443
2-[[ethylamino-[2-(2-ethylpiperidin-1-yl)ethylamino]methylidene]amino]-N-phenylacetamide
CID 111568443

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111983212) is 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC)cc1)NCCN1CCCCC1CC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is TWSXVMOTZKWCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-4-18-8-6-7-14-25(18)15-13-23-21(22-5-2)24-16-20(26)17-9-11-19(27-3)12-10-17;/h9-12,18,20,26H,4-8,13-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.17, 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-(2-ethylpiperidin-1-yl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111983212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).