1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine

C21H36N4O2 — CID 111784618

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESCCOc1cc(CN/C(=N/C)NCC(C)(C)N2CCCCC2)ccc1OC
InChIInChI=1S/C21H36N4O2/c1-6-27-19-14-17(10-11-18(19)26-5)15-23-20(22-4)24-16-21(2,3)25-12-8-7-9-13-25/h10-11,14H,6-9,12-13,15-16H2,1-5H3,(H2,22,23,24)
InChIKeyUKJDEMCDGDEKDY-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.02
Rot. Bonds8

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine

1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine (PubChem CID 111784618) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
PubChem CID111784618
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESCCOc1cc(CN/C(=N/C)NCC(C)(C)N2CCCCC2)ccc1OC
InChIInChI=1S/C21H36N4O2/c1-6-27-19-14-17(10-11-18(19)26-5)15-23-20(22-4)24-16-21(2,3)25-12-8-7-9-13-25/h10-11,14H,6-9,12-13,15-16H2,1-5H3,(H2,22,23,24)
InChIKeyUKJDEMCDGDEKDY-UHFFFAOYSA-N
XLogP3.02
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.02
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

N-[2-methoxy-5-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111320055
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315267
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320189
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315408
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321349
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111319968
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111781846
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2,3-dimethylguanidine
CID 111335906
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320211
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783181
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111321333
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201379

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine (CID 111784618) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine is CCOc1cc(CN/C(=N/C)NCC(C)(C)N2CCCCC2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The InChIKey is UKJDEMCDGDEKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-6-27-19-14-17(10-11-18(19)26-5)15-23-20(22-4)24-16-21(2,3)25-12-8-7-9-13-25/h10-11,14H,6-9,12-13,15-16H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine has a molecular weight of 376.55 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111784618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).