1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide

C21H28IN3O2 — CID 110027202

IUPAC1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/C(CC2CCOCC2)c2ccccc2)cc1.I
InChIInChI=1S/C21H27N3O2.HI/c1-25-19-9-7-18(8-10-19)23-21(22)24-20(17-5-3-2-4-6-17)15-16-11-13-26-14-12-16;/h2-10,16,20H,11-15H2,1H3,(H3,22,23,24);1H
InChIKeyBTCHAGULSUVILZ-UHFFFAOYSA-N
MW481.38 g/mol
LogP4.60
Rot. Bonds6

About 1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide

1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide (PubChem CID 110027202) has the molecular formula C21H28IN3O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
PubChem CID110027202
Molecular FormulaC21H28IN3O2
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Name1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/C(CC2CCOCC2)c2ccccc2)cc1.I
InChIInChI=1S/C21H27N3O2.HI/c1-25-19-9-7-18(8-10-19)23-21(22)24-20(17-5-3-2-4-6-17)15-16-11-13-26-14-12-16;/h2-10,16,20H,11-15H2,1H3,(H3,22,23,24);1H
InChIKeyBTCHAGULSUVILZ-UHFFFAOYSA-N
XLogP4.60
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 54.60
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide (CID 110027202) is 1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/C(CC2CCOCC2)c2ccccc2)cc1.I.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
The InChIKey is BTCHAGULSUVILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.HI/c1-25-19-9-7-18(8-10-19)23-21(22)24-20(17-5-3-2-4-6-17)15-16-11-13-26-14-12-16;/h2-10,16,20H,11-15H2,1H3,(H3,22,23,24);1H.
What are the key properties of 1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide?
1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 4.60, 6 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-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide is sourced from PubChem (CID 110027202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).