2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

C21H36N4O3 — CID 111879117

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H36N4O3/c1-6-22-21(23-14-17-7-8-18(26-4)13-20(17)27-5)24-15-19(16(2)3)25-9-11-28-12-10-25/h7-8,13,16,19H,6,9-12,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyGNCOHIBFMDZUBP-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.12
Rot. Bonds9

About 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111879117) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111879117
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C21H36N4O3/c1-6-22-21(23-14-17-7-8-18(26-4)13-20(17)27-5)24-15-19(16(2)3)25-9-11-28-12-10-25/h7-8,13,16,19H,6,9-12,14-15H2,1-5H3,(H2,22,23,24)
InChIKeyGNCOHIBFMDZUBP-UHFFFAOYSA-N
XLogP2.12
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022150
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111311949
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187587
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931889
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111266157
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931874
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317157
2-benzyl-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110954776
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111216037
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111182465
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111502606
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111795292

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111879117) is 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is CCN/C(=N\Cc1ccc(OC)cc1OC)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is GNCOHIBFMDZUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-6-22-21(23-14-17-7-8-18(26-4)13-20(17)27-5)24-15-19(16(2)3)25-9-11-28-12-10-25/h7-8,13,16,19H,6,9-12,14-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 392.54 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111879117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).