N-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide

C21H25N3 — CID 87441113

IUPACN-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide
SMILES[H]/N=C(\N(C#N)C1C2CC3CC(C2)CC1C3)C1(c2ccccc2)CC1
InChIInChI=1S/C21H25N3/c22-13-24(19-16-9-14-8-15(11-16)12-17(19)10-14)20(23)21(6-7-21)18-4-2-1-3-5-18/h1-5,14-17,19,23H,6-12H2/b23-20-
InChIKeyAKMSAXQOVYVRED-ATJXCDBQSA-N
MW319.45 g/mol
LogP4.30
Rot. Bonds3

About N-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide

N-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide (PubChem CID 87441113) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is N-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide.

Molecular Properties

Compound NameN-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide
PubChem CID87441113
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC NameN-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide
SMILES[H]/N=C(\N(C#N)C1C2CC3CC(C2)CC1C3)C1(c2ccccc2)CC1
InChIInChI=1S/C21H25N3/c22-13-24(19-16-9-14-8-15(11-16)12-17(19)10-14)20(23)21(6-7-21)18-4-2-1-3-5-18/h1-5,14-17,19,23H,6-12H2/b23-20-
InChIKeyAKMSAXQOVYVRED-ATJXCDBQSA-N
XLogP4.30
TPSA50.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide?
The IUPAC name of N-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide (CID 87441113) is N-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide.
What is the SMILES notation for N-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide?
The canonical SMILES for N-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide is [H]/N=C(\N(C#N)C1C2CC3CC(C2)CC1C3)C1(c2ccccc2)CC1.
What is the InChIKey of N-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide?
The InChIKey is AKMSAXQOVYVRED-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H25N3/c22-13-24(19-16-9-14-8-15(11-16)12-17(19)10-14)20(23)21(6-7-21)18-4-2-1-3-5-18/h1-5,14-17,19,23H,6-12H2/b23-20-.
What are the key properties of N-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide?
N-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide has a molecular weight of 319.45 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-N-cyano-1-phenylcyclopropane-1-carboximidamide is sourced from PubChem (CID 87441113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).