4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid

C27H36N4O2 — CID 87441965

IUPAC4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C27H36N4O2/c1-26(2,31-10-8-20(9-11-31)19-6-4-3-5-7-19)24(29-17-28)30-23-21-12-18-13-22(23)16-27(14-18,15-21)25(32)33/h3-7,18,20-23H,8-16H2,1-2H3,(H,29,30)(H,32,33)
InChIKeyJMCAKLZBHBYXBU-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.39
Rot. Bonds5

About 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid

4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441965) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid
PubChem CID87441965
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C27H36N4O2/c1-26(2,31-10-8-20(9-11-31)19-6-4-3-5-7-19)24(29-17-28)30-23-21-12-18-13-22(23)16-27(14-18,15-21)25(32)33/h3-7,18,20-23H,8-16H2,1-2H3,(H,29,30)(H,32,33)
InChIKeyJMCAKLZBHBYXBU-UHFFFAOYSA-N
XLogP4.39
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.39
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 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid (CID 87441965) is 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is JMCAKLZBHBYXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-26(2,31-10-8-20(9-11-31)19-6-4-3-5-7-19)24(29-17-28)30-23-21-12-18-13-22(23)16-27(14-18,15-21)25(32)33/h3-7,18,20-23H,8-16H2,1-2H3,(H,29,30)(H,32,33).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 448.61 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-methyl-2-(4-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).