N-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide

C20H32N4O2 — CID 87441062

IUPACN-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide
SMILESCC1CN(C(C)/C(=N/C2C3CC4CC2CC(O)(C4)C3)NC#N)CC(C)O1
InChIInChI=1S/C20H32N4O2/c1-12-9-24(10-13(2)26-12)14(3)19(22-11-21)23-18-16-4-15-5-17(18)8-20(25,6-15)7-16/h12-18,25H,4-10H2,1-3H3,(H,22,23)
InChIKeyJQKUMDQEQMBQAF-UHFFFAOYSA-N
MW360.50 g/mol
LogP1.89
Rot. Bonds3

About N-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide

N-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide (PubChem CID 87441062) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is N-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide.

Molecular Properties

Compound NameN-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide
PubChem CID87441062
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC NameN-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide
SMILESCC1CN(C(C)/C(=N/C2C3CC4CC2CC(O)(C4)C3)NC#N)CC(C)O1
InChIInChI=1S/C20H32N4O2/c1-12-9-24(10-13(2)26-12)14(3)19(22-11-21)23-18-16-4-15-5-17(18)8-20(25,6-15)7-16/h12-18,25H,4-10H2,1-3H3,(H,22,23)
InChIKeyJQKUMDQEQMBQAF-UHFFFAOYSA-N
XLogP1.89
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide?
The IUPAC name of N-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide (CID 87441062) is N-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide.
What is the SMILES notation for N-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide?
The canonical SMILES for N-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide is CC1CN(C(C)/C(=N/C2C3CC4CC2CC(O)(C4)C3)NC#N)CC(C)O1.
What is the InChIKey of N-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide?
The InChIKey is JQKUMDQEQMBQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-12-9-24(10-13(2)26-12)14(3)19(22-11-21)23-18-16-4-15-5-17(18)8-20(25,6-15)7-16/h12-18,25H,4-10H2,1-3H3,(H,22,23).
What are the key properties of N-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide?
N-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide has a molecular weight of 360.50 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-(2,6-dimethylmorpholin-4-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide is sourced from PubChem (CID 87441062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).