[2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide

C21H25ClN2O2 — CID 46927856

IUPAC[2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)/C(=N\C#N)C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C21H25ClN2O2/c1-20(2,26-17-5-3-16(22)4-6-17)19(24-12-23)18-14-7-13-8-15(18)11-21(25,9-13)10-14/h3-6,13-15,18,25H,7-11H2,1-2H3/b24-19-/t13?,14-,15+,18?,21?
InChIKeyXEBXYAPHVBJLAM-NVUPUZMDSA-N
MW372.90 g/mol
LogP4.61
Rot. Bonds4

About [2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide

[2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide (PubChem CID 46927856) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is [2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide.

Molecular Properties

Compound Name[2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide
PubChem CID46927856
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name[2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)/C(=N\C#N)C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C21H25ClN2O2/c1-20(2,26-17-5-3-16(22)4-6-17)19(24-12-23)18-14-7-13-8-15(18)11-21(25,9-13)10-14/h3-6,13-15,18,25H,7-11H2,1-2H3/b24-19-/t13?,14-,15+,18?,21?
InChIKeyXEBXYAPHVBJLAM-NVUPUZMDSA-N
XLogP4.61
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 11545617
N-[5-(2-amino-2-oxoethyl)-2-adamantyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 11596574
2-(4-chlorophenoxy)-N-(5-formyl-2-adamantyl)-2-methylpropanamide
CID 87391765
2-(4-chlorophenoxy)-N-cyano-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanimidamide
CID 87440633
2-(4-chlorophenyl)-N-cyano-N-(5-hydroxy-2-adamantyl)-2-methylpropanimidamide
CID 87441285
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-chlorophenoxy)-N-cyano-2-methylpropanimidamide
CID 87441722
2-(4-chlorophenoxy)-N-methoxy-2-methyl-N'-(5-methylsulfonyl-2-adamantyl)propanimidamide
CID 87441342
(4-chlorophenyl) N'-cyanocarbamimidate
CID 12870881
3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid
CID 66886917
N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide
CID 59684649
2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
CID 11682398
[4-(4-cyanophenyl)phenyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 3602953

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide?
The IUPAC name of [2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide (CID 46927856) is [2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide.
What is the SMILES notation for [2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide?
The canonical SMILES for [2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide is CC(C)(Oc1ccc(Cl)cc1)/C(=N\C#N)C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2.
What is the InChIKey of [2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide?
The InChIKey is XEBXYAPHVBJLAM-NVUPUZMDSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-20(2,26-17-5-3-16(22)4-6-17)19(24-12-23)18-14-7-13-8-15(18)11-21(25,9-13)10-14/h3-6,13-15,18,25H,7-11H2,1-2H3/b24-19-/t13?,14-,15+,18?,21?.
What are the key properties of [2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide?
[2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide has a molecular weight of 372.90 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenoxy)-1-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methylpropylidene]cyanamide is sourced from PubChem (CID 46927856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).