4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide

C22H28N4O2 — CID 87441253

IUPAC4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)c1ccc(O)cc1
InChIInChI=1S/C22H28N4O2/c1-21(2,16-3-5-17(27)6-4-16)20(25-12-23)26-18-14-7-13-8-15(18)11-22(9-13,10-14)19(24)28/h3-6,13-15,18,27H,7-11H2,1-2H3,(H2,24,28)(H,25,26)
InChIKeyQEAFVEOXDGKWDB-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.82
Rot. Bonds4

About 4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide

4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide (PubChem CID 87441253) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide
PubChem CID87441253
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)c1ccc(O)cc1
InChIInChI=1S/C22H28N4O2/c1-21(2,16-3-5-17(27)6-4-16)20(25-12-23)26-18-14-7-13-8-15(18)11-22(9-13,10-14)19(24)28/h3-6,13-15,18,27H,7-11H2,1-2H3,(H2,24,28)(H,25,26)
InChIKeyQEAFVEOXDGKWDB-UHFFFAOYSA-N
XLogP2.82
TPSA111.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.82
H-Bond Donors ≤ 53
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 4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide (CID 87441253) is 4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide is CC(C)(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)c1ccc(O)cc1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide?
The InChIKey is QEAFVEOXDGKWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-21(2,16-3-5-17(27)6-4-16)20(25-12-23)26-18-14-7-13-8-15(18)11-22(9-13,10-14)19(24)28/h3-6,13-15,18,27H,7-11H2,1-2H3,(H2,24,28)(H,25,26).
What are the key properties of 4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide?
4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-(4-hydroxyphenyl)-2-methylpropylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 87441253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).