2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C21H29N3O4 — CID 111368337

IUPAC2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C21H29N3O4/c1-22-21(23-11-8-12-28-17-9-6-5-7-10-17)24-15-16-13-19(26-3)20(27-4)14-18(16)25-2/h5-7,9-10,13-14H,8,11-12,15H2,1-4H3,(H2,22,23,24)
InChIKeyGXPDXAXLPKAPQD-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.85
Rot. Bonds10

About 2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine

2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111368337) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111368337
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C21H29N3O4/c1-22-21(23-11-8-12-28-17-9-6-5-7-10-17)24-15-16-13-19(26-3)20(27-4)14-18(16)25-2/h5-7,9-10,13-14H,8,11-12,15H2,1-4H3,(H2,22,23,24)
InChIKeyGXPDXAXLPKAPQD-UHFFFAOYSA-N
XLogP2.85
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.85
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

1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111834177
1-[3-(4-methoxyphenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217667
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368181
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111200613
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418884
2-methyl-1-propyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111225506
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004640
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626982
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111249198
1-(2-ethoxyethyl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368190
1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-2-methylguanidine
CID 111419743
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111691178

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111368337) is 2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCCCOc1ccccc1)NCc1cc(OC)c(OC)cc1OC.
What is the InChIKey of 2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is GXPDXAXLPKAPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-22-21(23-11-8-12-28-17-9-6-5-7-10-17)24-15-16-13-19(26-3)20(27-4)14-18(16)25-2/h5-7,9-10,13-14H,8,11-12,15H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 387.48 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-phenoxypropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111368337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).