2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

C20H32N4O — CID 111555795

IUPAC2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCN1CCC(C)CC1
InChIInChI=1S/C20H32N4O/c1-4-15-25-19-8-6-5-7-18(19)16-23-20(21-3)22-11-14-24-12-9-17(2)10-13-24/h4-8,17H,1,9-16H2,2-3H3,(H2,21,22,23)
InChIKeyCPSRLUZJFFMOCG-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.65
Rot. Bonds8

About 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111555795) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111555795
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCN1CCC(C)CC1
InChIInChI=1S/C20H32N4O/c1-4-15-25-19-8-6-5-7-18(19)16-23-20(21-3)22-11-14-24-12-9-17(2)10-13-24/h4-8,17H,1,9-16H2,2-3H3,(H2,21,22,23)
InChIKeyCPSRLUZJFFMOCG-UHFFFAOYSA-N
XLogP2.65
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556045
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111555967
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-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982544
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556895
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111265638
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111215906
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556036
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111865298
2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111047091
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111556831
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983444

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111555795) is 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1CN/C(=N/C)NCCN1CCC(C)CC1.
What is the InChIKey of 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is CPSRLUZJFFMOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-4-15-25-19-8-6-5-7-18(19)16-23-20(21-3)22-11-14-24-12-9-17(2)10-13-24/h4-8,17H,1,9-16H2,2-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 344.50 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111555795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).