4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C18H33IN4O — CID 119156502

IUPAC4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(O)CCC1)N1CCN(C2CC3CCC2C3)CC1.I
InChIInChI=1S/C18H32N4O.HI/c1-19-17(20-13-18(23)5-2-6-18)22-9-7-21(8-10-22)16-12-14-3-4-15(16)11-14;/h14-16,23H,2-13H2,1H3,(H,19,20);1H
InChIKeyPUFYJFFNWXIMNF-UHFFFAOYSA-N
MW448.39 g/mol
LogP1.90
Rot. Bonds3

About 4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 119156502) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID119156502
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(O)CCC1)N1CCN(C2CC3CCC2C3)CC1.I
InChIInChI=1S/C18H32N4O.HI/c1-19-17(20-13-18(23)5-2-6-18)22-9-7-21(8-10-22)16-12-14-3-4-15(16)11-14;/h14-16,23H,2-13H2,1H3,(H,19,20);1H
InChIKeyPUFYJFFNWXIMNF-UHFFFAOYSA-N
XLogP1.90
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 51.90
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 4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 119156502) is 4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(O)CCC1)N1CCN(C2CC3CCC2C3)CC1.I.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is PUFYJFFNWXIMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-19-17(20-13-18(23)5-2-6-18)22-9-7-21(8-10-22)16-12-14-3-4-15(16)11-14;/h14-16,23H,2-13H2,1H3,(H,19,20);1H.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?
4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119156502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).