4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide

C20H36N4O — CID 119154436

IUPAC4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCC1CCOCC1)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C20H36N4O/c1-21-20(22-7-4-16-5-12-25-13-6-16)24-10-8-23(9-11-24)19-15-17-2-3-18(19)14-17/h16-19H,2-15H2,1H3,(H,21,22)
InChIKeyFWXKANSZYNHRAY-UHFFFAOYSA-N
MW348.54 g/mol
LogP2.18
Rot. Bonds4

About 4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide

4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 119154436) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide
PubChem CID119154436
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCC1CCOCC1)N1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C20H36N4O/c1-21-20(22-7-4-16-5-12-25-13-6-16)24-10-8-23(9-11-24)19-15-17-2-3-18(19)14-17/h16-19H,2-15H2,1H3,(H,21,22)
InChIKeyFWXKANSZYNHRAY-UHFFFAOYSA-N
XLogP2.18
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 52.18
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide (CID 119154436) is 4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide is C/N=C(\NCCC1CCOCC1)N1CCN(C2CC3CCC2C3)CC1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is FWXKANSZYNHRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-21-20(22-7-4-16-5-12-25-13-6-16)24-10-8-23(9-11-24)19-15-17-2-3-18(19)14-17/h16-19H,2-15H2,1H3,(H,21,22).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide?
4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 348.54 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 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'-methyl-N-[2-(oxan-4-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 119154436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).