2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

C18H32IN5O — CID 111839632

IUPAC2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCCOc1cccnc1.I
InChIInChI=1S/C18H31N5O.HI/c1-16-6-12-23(13-7-16)11-4-9-21-18(19-2)22-10-14-24-17-5-3-8-20-15-17;/h3,5,8,15-16H,4,6-7,9-14H2,1-2H3,(H2,19,21,22);1H
InChIKeyWZYIZAAXMJLDSG-UHFFFAOYSA-N
MW461.39 g/mol
LogP2.37
Rot. Bonds8

About 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide

2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (PubChem CID 111839632) has the molecular formula C18H32IN5O and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
PubChem CID111839632
Molecular FormulaC18H32IN5O
Molecular Weight461.39 g/mol
Exact Mass461.17
IUPAC Name2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCC(C)CC1)NCCOc1cccnc1.I
InChIInChI=1S/C18H31N5O.HI/c1-16-6-12-23(13-7-16)11-4-9-21-18(19-2)22-10-14-24-17-5-3-8-20-15-17;/h3,5,8,15-16H,4,6-7,9-14H2,1-2H3,(H2,19,21,22);1H
InChIKeyWZYIZAAXMJLDSG-UHFFFAOYSA-N
XLogP2.37
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine
CID 111005041
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004886
N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111387720
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111839776
2-methyl-1-(1-propylpiperidin-4-yl)-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111834531
2-methyl-1-(2-phenoxyethyl)-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834188
1-hexyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111835312
1-cyclopropyl-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111335956
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109403145
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111840193
1,2-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 75494136

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide (CID 111839632) is 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is C/N=C(/NCCCN1CCC(C)CC1)NCCOc1cccnc1.I.
What is the InChIKey of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
The InChIKey is WZYIZAAXMJLDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O.HI/c1-16-6-12-23(13-7-16)11-4-9-21-18(19-2)22-10-14-24-17-5-3-8-20-15-17;/h3,5,8,15-16H,4,6-7,9-14H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide?
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111839632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).