2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide

C22H28ClN3O2 — CID 87440633

IUPAC2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide
SMILES[H]/N=C(/N(C#N)C1C2CC3CC1CC(CO)(C3)C2)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O2/c1-21(2,28-18-5-3-17(23)4-6-18)20(25)26(13-24)19-15-7-14-8-16(19)11-22(9-14,10-15)12-27/h3-6,14-16,19,25,27H,7-12H2,1-2H3/b25-20+
InChIKeyJTQKYHUWVOGURN-LKUDQCMESA-N
MW401.94 g/mol
LogP4.44
Rot. Bonds5

About 2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide

2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide (PubChem CID 87440633) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide
PubChem CID87440633
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide
SMILES[H]/N=C(/N(C#N)C1C2CC3CC1CC(CO)(C3)C2)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3O2/c1-21(2,28-18-5-3-17(23)4-6-18)20(25)26(13-24)19-15-7-14-8-16(19)11-22(9-14,10-15)12-27/h3-6,14-16,19,25,27H,7-12H2,1-2H3/b25-20+
InChIKeyJTQKYHUWVOGURN-LKUDQCMESA-N
XLogP4.44
TPSA80.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.44
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 2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide (CID 87440633) is 2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide is [H]/N=C(/N(C#N)C1C2CC3CC1CC(CO)(C3)C2)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide?
The InChIKey is JTQKYHUWVOGURN-LKUDQCMESA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-21(2,28-18-5-3-17(23)4-6-18)20(25)26(13-24)19-15-7-14-8-16(19)11-22(9-14,10-15)12-27/h3-6,14-16,19,25,27H,7-12H2,1-2H3/b25-20+.
What are the key properties of 2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide?
2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide has a molecular weight of 401.94 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide is sourced from PubChem (CID 87440633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).