2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine

C20H25N3O3 — CID 111091065

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(C)(C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H25N3O3/c1-20(2,14-4-9-17-18(12-14)26-11-10-25-17)13-22-19(21)23-15-5-7-16(24-3)8-6-15/h4-9,12H,10-11,13H2,1-3H3,(H3,21,22,23)
InChIKeyOWHQQGHMYJRQGZ-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.17
Rot. Bonds5

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine (PubChem CID 111091065) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine
PubChem CID111091065
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(C)(C)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H25N3O3/c1-20(2,14-4-9-17-18(12-14)26-11-10-25-17)13-22-19(21)23-15-5-7-16(24-3)8-6-15/h4-9,12H,10-11,13H2,1-3H3,(H3,21,22,23)
InChIKeyOWHQQGHMYJRQGZ-UHFFFAOYSA-N
XLogP3.17
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089665
1-(3,4-dimethylphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111089684
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-(4-methoxyphenyl)urea
CID 113216857
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089683
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
1-cyclopropyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methylguanidine
CID 110030778
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111072001
1-(3-methoxyphenyl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111101250
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111183116
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111073571
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 119146886
2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111038183

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine (CID 111091065) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CC(C)(C)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine?
The InChIKey is OWHQQGHMYJRQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-20(2,14-4-9-17-18(12-14)26-11-10-25-17)13-22-19(21)23-15-5-7-16(24-3)8-6-15/h4-9,12H,10-11,13H2,1-3H3,(H3,21,22,23).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine has a molecular weight of 355.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 111091065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).