1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C21H35IN4O2 — CID 111982544

IUPAC1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCC1CCN(CCOC)CC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-4-14-27-20-8-6-5-7-19(20)17-24-21(22-2)23-16-18-9-11-25(12-10-18)13-15-26-3;/h4-8,18H,1,9-17H2,2-3H3,(H2,22,23,24);1H
InChIKeyJSUBRGHMJNQHEW-UHFFFAOYSA-N
MW502.44 g/mol
LogP2.89
Rot. Bonds10

About 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111982544) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111982544
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCC1CCN(CCOC)CC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-4-14-27-20-8-6-5-7-19(20)17-24-21(22-2)23-16-18-9-11-25(12-10-18)13-15-26-3;/h4-8,18H,1,9-17H2,2-3H3,(H2,22,23,24);1H
InChIKeyJSUBRGHMJNQHEW-UHFFFAOYSA-N
XLogP2.89
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 52.89
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982545
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111789543
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555795
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556475
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983136
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111881548
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111555967
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111556831
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556895
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556045
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556036

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111982544) is 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N/C)NCC1CCN(CCOC)CC1.I.
What is the InChIKey of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JSUBRGHMJNQHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-4-14-27-20-8-6-5-7-19(20)17-24-21(22-2)23-16-18-9-11-25(12-10-18)13-15-26-3;/h4-8,18H,1,9-17H2,2-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111982544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).