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

C18H27FN4O — CID 87440892

IUPACN-cyano-2-(3-fluoropyrrolidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide
SMILESCC(/C(=N/C1C2CC3CC1CC(O)(C3)C2)NC#N)N1CCC(F)C1
InChIInChI=1S/C18H27FN4O/c1-11(23-3-2-15(19)9-23)17(21-10-20)22-16-13-4-12-5-14(16)8-18(24,6-12)7-13/h11-16,24H,2-9H2,1H3,(H,21,22)
InChIKeySMSLWASJXCKQCH-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.83
Rot. Bonds3

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

N-cyano-2-(3-fluoropyrrolidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide (PubChem CID 87440892) has the molecular formula C18H27FN4O and a molecular weight of 334.44 g/mol. Its IUPAC name is N-cyano-2-(3-fluoropyrrolidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide.

Molecular Properties

Compound NameN-cyano-2-(3-fluoropyrrolidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide
PubChem CID87440892
Molecular FormulaC18H27FN4O
Molecular Weight334.44 g/mol
Exact Mass334.22
IUPAC NameN-cyano-2-(3-fluoropyrrolidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide
SMILESCC(/C(=N/C1C2CC3CC1CC(O)(C3)C2)NC#N)N1CCC(F)C1
InChIInChI=1S/C18H27FN4O/c1-11(23-3-2-15(19)9-23)17(21-10-20)22-16-13-4-12-5-14(16)8-18(24,6-12)7-13/h11-16,24H,2-9H2,1H3,(H,21,22)
InChIKeySMSLWASJXCKQCH-UHFFFAOYSA-N
XLogP1.83
TPSA71.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.83
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-fluoropyrrolidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide?
The IUPAC name of N-cyano-2-(3-fluoropyrrolidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide (CID 87440892) is N-cyano-2-(3-fluoropyrrolidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide.
What is the SMILES notation for N-cyano-2-(3-fluoropyrrolidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide?
The canonical SMILES for N-cyano-2-(3-fluoropyrrolidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide is CC(/C(=N/C1C2CC3CC1CC(O)(C3)C2)NC#N)N1CCC(F)C1.
What is the InChIKey of N-cyano-2-(3-fluoropyrrolidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide?
The InChIKey is SMSLWASJXCKQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O/c1-11(23-3-2-15(19)9-23)17(21-10-20)22-16-13-4-12-5-14(16)8-18(24,6-12)7-13/h11-16,24H,2-9H2,1H3,(H,21,22).
What are the key properties of N-cyano-2-(3-fluoropyrrolidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide?
N-cyano-2-(3-fluoropyrrolidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide has a molecular weight of 334.44 g/mol, XLogP of 1.83, 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-fluoropyrrolidin-1-yl)-N'-(5-hydroxy-2-adamantyl)propanimidamide is sourced from PubChem (CID 87440892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).