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

C20H27N3O2 — CID 111032440

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine
SMILESCCC(CN/C(N)=N/Cc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C20H27N3O2/c1-4-16(17-8-6-5-7-9-17)14-23-20(21)22-13-15-10-11-18(24-2)19(12-15)25-3/h5-12,16H,4,13-14H2,1-3H3,(H3,21,22,23)
InChIKeyXPPPQXBZEIWLMQ-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.30
Rot. Bonds8

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

2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine (PubChem CID 111032440) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine
PubChem CID111032440
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine
SMILESCCC(CN/C(N)=N/Cc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C20H27N3O2/c1-4-16(17-8-6-5-7-9-17)14-23-20(21)22-13-15-10-11-18(24-2)19(12-15)25-3/h5-12,16H,4,13-14H2,1-3H3,(H3,21,22,23)
InChIKeyXPPPQXBZEIWLMQ-UHFFFAOYSA-N
XLogP3.30
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111028931
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410338
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111803148
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide
CID 111042917
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]guanidine
CID 111056543
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058164
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111042731
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049649
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine
CID 111816912
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111032693
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111061780

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine (CID 111032440) is 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine is CCC(CN/C(N)=N/Cc1ccc(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine?
The InChIKey is XPPPQXBZEIWLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-16(17-8-6-5-7-9-17)14-23-20(21)22-13-15-10-11-18(24-2)19(12-15)25-3/h5-12,16H,4,13-14H2,1-3H3,(H3,21,22,23).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine has a molecular weight of 341.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine is sourced from PubChem (CID 111032440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).