4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide

C23H35IN4O2 — CID 109401814

IUPAC4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C23H34N4O2.HI/c1-24-22(25-20-19-9-16-29-21(19)23(20)10-3-4-11-23)27-14-12-26(13-15-27)17-5-7-18(28-2)8-6-17;/h5-8,19-21H,3-4,9-16H2,1-2H3,(H,24,25);1H
InChIKeyXELFVEZBGDWPRJ-UHFFFAOYSA-N
MW526.46 g/mol
LogP3.36
Rot. Bonds3

About 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide

4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109401814) has the molecular formula C23H35IN4O2 and a molecular weight of 526.46 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID109401814
Molecular FormulaC23H35IN4O2
Molecular Weight526.46 g/mol
Exact Mass526.18
IUPAC Name4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(c2ccc(OC)cc2)CC1.I
InChIInChI=1S/C23H34N4O2.HI/c1-24-22(25-20-19-9-16-29-21(19)23(20)10-3-4-11-23)27-14-12-26(13-15-27)17-5-7-18(28-2)8-6-17;/h5-8,19-21H,3-4,9-16H2,1-2H3,(H,24,25);1H
InChIKeyXELFVEZBGDWPRJ-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide (CID 109401814) is 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(c2ccc(OC)cc2)CC1.I.
What is the InChIKey of 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is XELFVEZBGDWPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.HI/c1-24-22(25-20-19-9-16-29-21(19)23(20)10-3-4-11-23)27-14-12-26(13-15-27)17-5-7-18(28-2)8-6-17;/h5-8,19-21H,3-4,9-16H2,1-2H3,(H,24,25);1H.
What are the key properties of 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide?
4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.46 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109401814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).