2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C24H38IN5OS — CID 109421109

IUPAC2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCN(Cc2ccccc2)CC1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C24H37N5OS.HI/c1-4-25-24(28(3)18-22-19-31-20(2)27-22)26-13-8-16-30-23-11-14-29(15-12-23)17-21-9-6-5-7-10-21;/h5-7,9-10,19,23H,4,8,11-18H2,1-3H3,(H,25,26);1H
InChIKeyIUEJLWZOYMVIFV-UHFFFAOYSA-N
MW571.57 g/mol
LogP4.54
Rot. Bonds10

About 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109421109) has the molecular formula C24H38IN5OS and a molecular weight of 571.57 g/mol. Its IUPAC name is 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109421109
Molecular FormulaC24H38IN5OS
Molecular Weight571.57 g/mol
Exact Mass571.18
IUPAC Name2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCN(Cc2ccccc2)CC1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C24H37N5OS.HI/c1-4-25-24(28(3)18-22-19-31-20(2)27-22)26-13-8-16-30-23-11-14-29(15-12-23)17-21-9-6-5-7-10-21;/h5-7,9-10,19,23H,4,8,11-18H2,1-3H3,(H,25,26);1H
InChIKeyIUEJLWZOYMVIFV-UHFFFAOYSA-N
XLogP4.54
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
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

2-(5-cyclohexyloxypentyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421838
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenylmethoxyethyl)guanidine
CID 109423636
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,3-diethylguanidine
CID 111752012
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenoxyethyl)guanidine;hydroiodide
CID 109423751
2-[(1-benzylpyrazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421941
2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423624
2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423043
3-ethyl-1-methyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425345
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-2-[3-(3-methoxyphenyl)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425273
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425229
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109421109) is 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CCCOC1CCN(Cc2ccccc2)CC1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is IUEJLWZOYMVIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5OS.HI/c1-4-25-24(28(3)18-22-19-31-20(2)27-22)26-13-8-16-30-23-11-14-29(15-12-23)17-21-9-6-5-7-10-21;/h5-7,9-10,19,23H,4,8,11-18H2,1-3H3,(H,25,26);1H.
What are the key properties of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 571.57 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109421109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).