1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine

C17H27N3O2 — CID 111800074

IUPAC1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2CCCOC2C(C)C)cc1
InChIInChI=1S/C17H27N3O2/c1-12(2)16-13(5-4-10-22-16)11-19-17(18)20-14-6-8-15(21-3)9-7-14/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H3,18,19,20)
InChIKeyZIDZVQOPLCJFQK-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.87
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine

1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine (PubChem CID 111800074) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
PubChem CID111800074
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2CCCOC2C(C)C)cc1
InChIInChI=1S/C17H27N3O2/c1-12(2)16-13(5-4-10-22-16)11-19-17(18)20-14-6-8-15(21-3)9-7-14/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H3,18,19,20)
InChIKeyZIDZVQOPLCJFQK-UHFFFAOYSA-N
XLogP2.87
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.87
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

1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800092
1-(4-methoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035965
1-(1-methoxypropan-2-yl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800036
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 119146886
2-(3-cyclopentylpropyl)-1-(4-methoxyphenyl)guanidine
CID 111062739
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-(4-methoxyphenyl)guanidine
CID 111099144
2-[(1-ethylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111803513
1-(2,5-dimethoxyphenyl)-2-[[(2R)-oxolan-2-yl]methyl]guanidine
CID 122097343
1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111022958
1-cyclopentyl-2-[(2-propan-2-yloxolan-3-yl)methyl]guanidine
CID 119146529
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
1-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089665

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine (CID 111800074) is 1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine is COc1ccc(N/C(N)=N/CC2CCCOC2C(C)C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine?
The InChIKey is ZIDZVQOPLCJFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-12(2)16-13(5-4-10-22-16)11-19-17(18)20-14-6-8-15(21-3)9-7-14/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine?
1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine has a molecular weight of 305.42 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine is sourced from PubChem (CID 111800074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).