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

C22H38N4O2 — CID 111241689

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCCC(C)C1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H38N4O2/c1-18-8-6-13-26(17-18)14-7-12-24-22(23-2)25(3)15-11-19-9-10-20(27-4)21(16-19)28-5/h9-10,16,18H,6-8,11-15,17H2,1-5H3,(H,23,24)
InChIKeyURXXVBHLMRMWPG-UHFFFAOYSA-N
MW390.57 g/mol
LogP2.88
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111241689) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111241689
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCCC(C)C1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H38N4O2/c1-18-8-6-13-26(17-18)14-7-12-24-22(23-2)25(3)15-11-19-9-10-20(27-4)21(16-19)28-5/h9-10,16,18H,6-8,11-15,17H2,1-5H3,(H,23,24)
InChIKeyURXXVBHLMRMWPG-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 52.88
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111240991
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111240951
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-pentylguanidine
CID 111241177
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111056848
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241814
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine
CID 111241269
6,7-dimethoxy-N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269551
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111213956
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111241498
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111213439

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine (CID 111241689) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCCC(C)C1)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is URXXVBHLMRMWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-18-8-6-13-26(17-18)14-7-12-24-22(23-2)25(3)15-11-19-9-10-20(27-4)21(16-19)28-5/h9-10,16,18H,6-8,11-15,17H2,1-5H3,(H,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 390.57 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111241689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).