4-[[1-(cyanoamino)-2-methyl-2-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid

C23H29N3O3 — CID 87441429

IUPAC4-[[1-(cyanoamino)-2-methyl-2-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(OCc1ccccc1)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N
InChIInChI=1S/C23H29N3O3/c1-22(2,29-13-15-6-4-3-5-7-15)20(25-14-24)26-19-17-8-16-9-18(19)12-23(10-16,11-17)21(27)28/h3-7,16-19H,8-13H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyGNLSFMLBBLOTRU-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.73
Rot. Bonds6

About 4-[[1-(cyanoamino)-2-methyl-2-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid

4-[[1-(cyanoamino)-2-methyl-2-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441429) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid
PubChem CID87441429
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(OCc1ccccc1)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N
InChIInChI=1S/C23H29N3O3/c1-22(2,29-13-15-6-4-3-5-7-15)20(25-14-24)26-19-17-8-16-9-18(19)12-23(10-16,11-17)21(27)28/h3-7,16-19H,8-13H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyGNLSFMLBBLOTRU-UHFFFAOYSA-N
XLogP3.73
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.73
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-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid (CID 87441429) is 4-[[1-(cyanoamino)-2-methyl-2-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid is CC(C)(OCc1ccccc1)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is GNLSFMLBBLOTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-22(2,29-13-15-6-4-3-5-7-15)20(25-14-24)26-19-17-8-16-9-18(19)12-23(10-16,11-17)21(27)28/h3-7,16-19H,8-13H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-methyl-2-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 395.50 g/mol, XLogP of 3.73, 6 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-phenylmethoxypropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).