N-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide

C19H30N4O2 — CID 87440737

IUPACN-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide
SMILESCC(/C(=N/C1C2CC3CC1CC(O)(C3)C2)NC#N)N1CCC(O)CC1
InChIInChI=1S/C19H30N4O2/c1-12(23-4-2-16(24)3-5-23)18(21-11-20)22-17-14-6-13-7-15(17)10-19(25,8-13)9-14/h12-17,24-25H,2-10H2,1H3,(H,21,22)
InChIKeyXMYICMYVMBSQFS-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.24
Rot. Bonds3

About N-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide

N-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide (PubChem CID 87440737) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide.

Molecular Properties

Compound NameN-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide
PubChem CID87440737
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC NameN-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide
SMILESCC(/C(=N/C1C2CC3CC1CC(O)(C3)C2)NC#N)N1CCC(O)CC1
InChIInChI=1S/C19H30N4O2/c1-12(23-4-2-16(24)3-5-23)18(21-11-20)22-17-14-6-13-7-15(17)10-19(25,8-13)9-14/h12-17,24-25H,2-10H2,1H3,(H,21,22)
InChIKeyXMYICMYVMBSQFS-UHFFFAOYSA-N
XLogP1.24
TPSA91.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.24
H-Bond Donors ≤ 53
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-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide?
The IUPAC name of N-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide (CID 87440737) is N-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide.
What is the SMILES notation for N-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide?
The canonical SMILES for N-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide is CC(/C(=N/C1C2CC3CC1CC(O)(C3)C2)NC#N)N1CCC(O)CC1.
What is the InChIKey of N-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide?
The InChIKey is XMYICMYVMBSQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-12(23-4-2-16(24)3-5-23)18(21-11-20)22-17-14-6-13-7-15(17)10-19(25,8-13)9-14/h12-17,24-25H,2-10H2,1H3,(H,21,22).
What are the key properties of N-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide?
N-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide has a molecular weight of 346.48 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-(5-hydroxy-2-adamantyl)-2-(4-hydroxypiperidin-1-yl)propanimidamide is sourced from PubChem (CID 87440737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).