1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide

C21H32IN5O — CID 109459299

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cc(CN/C(=N\C)NC2CCN(Cc3ccccc3)C(C)C2)on1.I
InChIInChI=1S/C21H31N5O.HI/c1-4-18-13-20(27-25-18)14-23-21(22-3)24-19-10-11-26(16(2)12-19)15-17-8-6-5-7-9-17;/h5-9,13,16,19H,4,10-12,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeySZMXJEIOBDOPMP-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.57
Rot. Bonds6

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109459299) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109459299
Molecular FormulaC21H32IN5O
Molecular Weight497.43 g/mol
Exact Mass497.17
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cc(CN/C(=N\C)NC2CCN(Cc3ccccc3)C(C)C2)on1.I
InChIInChI=1S/C21H31N5O.HI/c1-4-18-13-20(27-25-18)14-23-21(22-3)24-19-10-11-26(16(2)12-19)15-17-8-6-5-7-9-17;/h5-9,13,16,19H,4,10-12,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeySZMXJEIOBDOPMP-UHFFFAOYSA-N
XLogP3.57
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
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-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 109457255
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109457329
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methylguanidine
CID 109458520
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 109458556
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 109458664
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 109457250
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109458785
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109458271
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 109458286
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109457751
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
CID 109458788

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide (CID 109459299) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide is CCc1cc(CN/C(=N\C)NC2CCN(Cc3ccccc3)C(C)C2)on1.I.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is SZMXJEIOBDOPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-4-18-13-20(27-25-18)14-23-21(22-3)24-19-10-11-26(16(2)12-19)15-17-8-6-5-7-9-17;/h5-9,13,16,19H,4,10-12,14-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109459299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).