2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine

C16H27N3O2 — CID 111805182

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC(C)(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27N3O2/c1-6-9-18-15(17)19-11-16(2,3)12-7-8-13(20-4)14(10-12)21-5/h7-8,10H,6,9,11H2,1-5H3,(H3,17,18,19)
InChIKeyXLLOMTGEDAIMSV-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.30
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine

2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine (PubChem CID 111805182) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine
PubChem CID111805182
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC(C)(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27N3O2/c1-6-9-18-15(17)19-11-16(2,3)12-7-8-13(20-4)14(10-12)21-5/h7-8,10H,6,9,11H2,1-5H3,(H3,17,18,19)
InChIKeyXLLOMTGEDAIMSV-UHFFFAOYSA-N
XLogP2.30
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.30
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-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide
CID 111805199
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805144
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
CID 111547337
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111816345
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111073571
1-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
CID 111549015
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111835620
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-ethyl-3-prop-2-enylguanidine
CID 111548427
1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101337
1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111101336
1-(3,4-dimethoxyphenyl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062865

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine (CID 111805182) is 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine is CCCN/C(N)=N/CC(C)(C)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine?
The InChIKey is XLLOMTGEDAIMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-6-9-18-15(17)19-11-16(2,3)12-7-8-13(20-4)14(10-12)21-5/h7-8,10H,6,9,11H2,1-5H3,(H3,17,18,19).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine?
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine has a molecular weight of 293.41 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine is sourced from PubChem (CID 111805182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).