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

C24H27N3O3 — CID 111084989

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCOc2ccccc2-c2ccccc2)cc1OC
InChIInChI=1S/C24H27N3O3/c1-28-22-13-12-18(16-23(22)29-2)17-27-24(25)26-14-15-30-21-11-7-6-10-20(21)19-8-4-3-5-9-19/h3-13,16H,14-15,17H2,1-2H3,(H3,25,26,27)
InChIKeyLVVQFDNTLJKISF-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.85
Rot. Bonds9

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine (PubChem CID 111084989) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine
PubChem CID111084989
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCOc2ccccc2-c2ccccc2)cc1OC
InChIInChI=1S/C24H27N3O3/c1-28-22-13-12-18(16-23(22)29-2)17-27-24(25)26-14-15-30-21-11-7-6-10-20(21)19-8-4-3-5-9-19/h3-13,16H,14-15,17H2,1-2H3,(H3,25,26,27)
InChIKeyLVVQFDNTLJKISF-UHFFFAOYSA-N
XLogP3.85
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
CID 111084988
2-methyl-1-[2-(2-phenylphenoxy)ethyl]guanidine
CID 110917179
1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111078185
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111042731
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111088266
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111032693
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111066682
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111053130
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028429
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111088338

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine (CID 111084989) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine is COc1ccc(C/N=C(\N)NCCOc2ccccc2-c2ccccc2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine?
The InChIKey is LVVQFDNTLJKISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-28-22-13-12-18(16-23(22)29-2)17-27-24(25)26-14-15-30-21-11-7-6-10-20(21)19-8-4-3-5-9-19/h3-13,16H,14-15,17H2,1-2H3,(H3,25,26,27).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine has a molecular weight of 405.50 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111084989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).