2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine

C22H31N3O4 — CID 111812363

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
SMILESCCOc1cc(CCCN/C(N)=N/Cc2ccc(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C22H31N3O4/c1-5-29-21-13-16(8-10-19(21)27-3)7-6-12-24-22(23)25-15-17-9-11-18(26-2)20(14-17)28-4/h8-11,13-14H,5-7,12,15H2,1-4H3,(H3,23,24,25)
InChIKeyCJOWLGXJTBLZTH-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.15
Rot. Bonds11

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine (PubChem CID 111812363) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
PubChem CID111812363
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
SMILESCCOc1cc(CCCN/C(N)=N/Cc2ccc(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C22H31N3O4/c1-5-29-21-13-16(8-10-19(21)27-3)7-6-12-24-22(23)25-15-17-9-11-18(26-2)20(14-17)28-4/h8-11,13-14H,5-7,12,15H2,1-4H3,(H3,23,24,25)
InChIKeyCJOWLGXJTBLZTH-UHFFFAOYSA-N
XLogP3.15
TPSA87.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975475
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044283
2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine
CID 95911334
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 111049570
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098520
2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 110893217
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111574256
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093519
2-[4-[[[amino(butylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide;hydroiodide
CID 111048109
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
1-tert-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111049569

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine (CID 111812363) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine is CCOc1cc(CCCN/C(N)=N/Cc2ccc(OC)c(OC)c2)ccc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine?
The InChIKey is CJOWLGXJTBLZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-5-29-21-13-16(8-10-19(21)27-3)7-6-12-24-22(23)25-15-17-9-11-18(26-2)20(14-17)28-4/h8-11,13-14H,5-7,12,15H2,1-4H3,(H3,23,24,25).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine has a molecular weight of 401.51 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine is sourced from PubChem (CID 111812363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).