N-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide

C19H28F2N4O — CID 87440891

IUPACN-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide
SMILESCC(/C(=N/C1C2CC3CC1CC(O)(C3)C2)NC#N)N1CCCC(F)(F)C1
InChIInChI=1S/C19H28F2N4O/c1-12(25-4-2-3-19(20,21)10-25)17(23-11-22)24-16-14-5-13-6-15(16)9-18(26,7-13)8-14/h12-16,26H,2-10H2,1H3,(H,23,24)
InChIKeyBMUXTGSQNOIZRG-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.51
Rot. Bonds3

About N-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide

N-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide (PubChem CID 87440891) has the molecular formula C19H28F2N4O and a molecular weight of 366.46 g/mol. Its IUPAC name is N-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide.

Molecular Properties

Compound NameN-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide
PubChem CID87440891
Molecular FormulaC19H28F2N4O
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC NameN-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide
SMILESCC(/C(=N/C1C2CC3CC1CC(O)(C3)C2)NC#N)N1CCCC(F)(F)C1
InChIInChI=1S/C19H28F2N4O/c1-12(25-4-2-3-19(20,21)10-25)17(23-11-22)24-16-14-5-13-6-15(16)9-18(26,7-13)8-14/h12-16,26H,2-10H2,1H3,(H,23,24)
InChIKeyBMUXTGSQNOIZRG-UHFFFAOYSA-N
XLogP2.51
TPSA71.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.51
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-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide?
The IUPAC name of N-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide (CID 87440891) is N-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide.
What is the SMILES notation for N-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide?
The canonical SMILES for N-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide is CC(/C(=N/C1C2CC3CC1CC(O)(C3)C2)NC#N)N1CCCC(F)(F)C1.
What is the InChIKey of N-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide?
The InChIKey is BMUXTGSQNOIZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O/c1-12(25-4-2-3-19(20,21)10-25)17(23-11-22)24-16-14-5-13-6-15(16)9-18(26,7-13)8-14/h12-16,26H,2-10H2,1H3,(H,23,24).
What are the key properties of N-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide?
N-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide has a molecular weight of 366.46 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-(3,3-difluoropiperidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide is sourced from PubChem (CID 87440891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).