2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide

C21H26ClN3O — CID 87441285

IUPAC2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide
SMILES[H]/N=C(/N(C#N)C1C2CC3CC1CC(O)(C3)C2)C(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O/c1-20(2,16-3-5-17(22)6-4-16)19(24)25(12-23)18-14-7-13-8-15(18)11-21(26,9-13)10-14/h3-6,13-15,18,24,26H,7-11H2,1-2H3/b24-19+
InChIKeySMWCOIQENNEWHO-LYBHJNIJSA-N
MW371.91 g/mol
LogP4.32
Rot. Bonds3

About 2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide

2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide (PubChem CID 87441285) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide
PubChem CID87441285
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide
SMILES[H]/N=C(/N(C#N)C1C2CC3CC1CC(O)(C3)C2)C(C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O/c1-20(2,16-3-5-17(22)6-4-16)19(24)25(12-23)18-14-7-13-8-15(18)11-21(26,9-13)10-14/h3-6,13-15,18,24,26H,7-11H2,1-2H3/b24-19+
InChIKeySMWCOIQENNEWHO-LYBHJNIJSA-N
XLogP4.32
TPSA71.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide?
The IUPAC name of 2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide (CID 87441285) is 2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide is [H]/N=C(/N(C#N)C1C2CC3CC1CC(O)(C3)C2)C(C)(C)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide?
The InChIKey is SMWCOIQENNEWHO-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-20(2,16-3-5-17(22)6-4-16)19(24)25(12-23)18-14-7-13-8-15(18)11-21(26,9-13)10-14/h3-6,13-15,18,24,26H,7-11H2,1-2H3/b24-19+.
What are the key properties of 2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide?
2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide has a molecular weight of 371.91 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide is sourced from PubChem (CID 87441285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).