1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide

C21H35IN4O2 — CID 111992624

IUPAC1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NC1CCN(C(=O)C(C)C)CC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-4-22-21(23-15-19(26)14-17-8-6-5-7-9-17)24-18-10-12-25(13-11-18)20(27)16(2)3;/h5-9,16,18-19,26H,4,10-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyYEAFKUIILAPTRM-UHFFFAOYSA-N
MW502.44 g/mol
LogP2.41
Rot. Bonds7

About 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111992624) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide
PubChem CID111992624
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NC1CCN(C(=O)C(C)C)CC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-4-22-21(23-15-19(26)14-17-8-6-5-7-9-17)24-18-10-12-25(13-11-18)20(27)16(2)3;/h5-9,16,18-19,26H,4,10-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyYEAFKUIILAPTRM-UHFFFAOYSA-N
XLogP2.41
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111994414
1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111993968
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111994194
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine
CID 111993761
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]guanidine;hydroiodide
CID 111997204
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977982
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111998808
methyl 1-[N-ethyl-N'-(2-hydroxy-3-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253688
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111992220
1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
CID 111991777
1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111990145

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide (CID 111992624) is 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide is CCN/C(=N\CC(O)Cc1ccccc1)NC1CCN(C(=O)C(C)C)CC1.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide?
The InChIKey is YEAFKUIILAPTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-4-22-21(23-15-19(26)14-17-8-6-5-7-9-17)24-18-10-12-25(13-11-18)20(27)16(2)3;/h5-9,16,18-19,26H,4,10-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111992624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).