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

C22H27N3O2 — CID 87441235

IUPAC4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)c1ccccc1
InChIInChI=1S/C22H27N3O2/c1-21(2,17-6-4-3-5-7-17)19(24-13-23)25-18-15-8-14-9-16(18)12-22(10-14,11-15)20(26)27/h3-7,14-16,18H,8-12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyRVNSVLVLWUICOV-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.71
Rot. Bonds4

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

4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441235) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxylic acid
PubChem CID87441235
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)c1ccccc1
InChIInChI=1S/C22H27N3O2/c1-21(2,17-6-4-3-5-7-17)19(24-13-23)25-18-15-8-14-9-16(18)12-22(10-14,11-15)20(26)27/h3-7,14-16,18H,8-12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyRVNSVLVLWUICOV-UHFFFAOYSA-N
XLogP3.71
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenylpropylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxylic acid (CID 87441235) is 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)c1ccccc1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is RVNSVLVLWUICOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-21(2,17-6-4-3-5-7-17)19(24-13-23)25-18-15-8-14-9-16(18)12-22(10-14,11-15)20(26)27/h3-7,14-16,18H,8-12H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 365.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-methyl-2-phenylpropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).