1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine

C19H32N4O2 — CID 111056848

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CCN2CCCC(C)C2)cc1OC
InChIInChI=1S/C19H32N4O2/c1-15-5-4-11-23(14-15)12-10-22-19(20)21-9-8-16-6-7-17(24-2)18(13-16)25-3/h6-7,13,15H,4-5,8-12,14H2,1-3H3,(H3,20,21,22)
InChIKeyDBNCNDMBARXYJR-UHFFFAOYSA-N
MW348.49 g/mol
LogP1.88
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine (PubChem CID 111056848) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
PubChem CID111056848
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CCN2CCCC(C)C2)cc1OC
InChIInChI=1S/C19H32N4O2/c1-15-5-4-11-23(14-15)12-10-22-19(20)21-9-8-16-6-7-17(24-2)18(13-16)25-3/h6-7,13,15H,4-5,8-12,14H2,1-3H3,(H3,20,21,22)
InChIKeyDBNCNDMBARXYJR-UHFFFAOYSA-N
XLogP1.88
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.88
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'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047461
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059760
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpiperidin-3-yl)methyl]guanidine
CID 111084259
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809637
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111241689
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111240951
2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111816678
2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111025158
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111025162
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine
CID 111859859
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111087122
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041844

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine (CID 111056848) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine is COc1ccc(CCN/C(N)=N/CCN2CCCC(C)C2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
The InChIKey is DBNCNDMBARXYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-15-5-4-11-23(14-15)12-10-22-19(20)21-9-8-16-6-7-17(24-2)18(13-16)25-3/h6-7,13,15H,4-5,8-12,14H2,1-3H3,(H3,20,21,22).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine has a molecular weight of 348.49 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111056848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).