N-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide

C20H30N4O — CID 87441992

IUPACN-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide
SMILESN#CN/C(=N\C1C2CC3CC1CC(O)(C3)C2)C1(N2CCCCC2)CC1
InChIInChI=1S/C20H30N4O/c21-13-22-18(20(4-5-20)24-6-2-1-3-7-24)23-17-15-8-14-9-16(17)12-19(25,10-14)11-15/h14-17,25H,1-12H2,(H,22,23)
InChIKeyFPRCSQITPCFTDM-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.41
Rot. Bonds3

About N-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide

N-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide (PubChem CID 87441992) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is N-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide
PubChem CID87441992
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC NameN-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide
SMILESN#CN/C(=N\C1C2CC3CC1CC(O)(C3)C2)C1(N2CCCCC2)CC1
InChIInChI=1S/C20H30N4O/c21-13-22-18(20(4-5-20)24-6-2-1-3-7-24)23-17-15-8-14-9-16(17)12-19(25,10-14)11-15/h14-17,25H,1-12H2,(H,22,23)
InChIKeyFPRCSQITPCFTDM-UHFFFAOYSA-N
XLogP2.41
TPSA71.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 N-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide?
The IUPAC name of N-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide (CID 87441992) is N-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide.
What is the SMILES notation for N-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide?
The canonical SMILES for N-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide is N#CN/C(=N\C1C2CC3CC1CC(O)(C3)C2)C1(N2CCCCC2)CC1.
What is the InChIKey of N-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide?
The InChIKey is FPRCSQITPCFTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c21-13-22-18(20(4-5-20)24-6-2-1-3-7-24)23-17-15-8-14-9-16(17)12-19(25,10-14)11-15/h14-17,25H,1-12H2,(H,22,23).
What are the key properties of N-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide?
N-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide has a molecular weight of 342.49 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-(5-hydroxy-2-adamantyl)-1-piperidin-1-ylcyclopropane-1-carboximidamide is sourced from PubChem (CID 87441992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).