1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

C21H36N4O3 — CID 111315408

IUPAC1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCCOc1ccc(CN/C(=N/C)NCC(C)(C)N2CCOCC2)cc1OC
InChIInChI=1S/C21H36N4O3/c1-6-11-28-18-8-7-17(14-19(18)26-5)15-23-20(22-4)24-16-21(2,3)25-9-12-27-13-10-25/h7-8,14H,6,9-13,15-16H2,1-5H3,(H2,22,23,24)
InChIKeyUBTRDVFNHDARNH-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.26
Rot. Bonds9

About 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111315408) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111315408
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCCOc1ccc(CN/C(=N/C)NCC(C)(C)N2CCOCC2)cc1OC
InChIInChI=1S/C21H36N4O3/c1-6-11-28-18-8-7-17(14-19(18)26-5)15-23-20(22-4)24-16-21(2,3)25-9-12-27-13-10-25/h7-8,14H,6,9-13,15-16H2,1-5H3,(H2,22,23,24)
InChIKeyUBTRDVFNHDARNH-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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

1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315267
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-propoxyphenyl)methyl]guanidine
CID 111314882
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111314881
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111214463
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111784618
1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110952136
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313629
1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111232993
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314748
1-(furan-2-ylmethyl)-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110933741
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472791
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111315747

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111315408) is 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is CCCOc1ccc(CN/C(=N/C)NCC(C)(C)N2CCOCC2)cc1OC.
What is the InChIKey of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is UBTRDVFNHDARNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-6-11-28-18-8-7-17(14-19(18)26-5)15-23-20(22-4)24-16-21(2,3)25-9-12-27-13-10-25/h7-8,14H,6,9-13,15-16H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 392.54 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111315408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).