4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid

C22H25N3O2 — CID 87441468

IUPAC4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid
SMILESN#CN/C(=N\C1C2CC3CC1CC(C(=O)O)(C3)C2)C1(c2ccccc2)CC1
InChIInChI=1S/C22H25N3O2/c23-13-24-19(22(6-7-22)17-4-2-1-3-5-17)25-18-15-8-14-9-16(18)12-21(10-14,11-15)20(26)27/h1-5,14-16,18H,6-12H2,(H,24,25)(H,26,27)
InChIKeyTVWVJVZJTIFWPX-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.47
Rot. Bonds4

About 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid

4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441468) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid
PubChem CID87441468
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid
SMILESN#CN/C(=N\C1C2CC3CC1CC(C(=O)O)(C3)C2)C1(c2ccccc2)CC1
InChIInChI=1S/C22H25N3O2/c23-13-24-19(22(6-7-22)17-4-2-1-3-5-17)25-18-15-8-14-9-16(18)12-21(10-14,11-15)20(26)27/h1-5,14-16,18H,6-12H2,(H,24,25)(H,26,27)
InChIKeyTVWVJVZJTIFWPX-UHFFFAOYSA-N
XLogP3.47
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.47
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-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid (CID 87441468) is 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid is N#CN/C(=N\C1C2CC3CC1CC(C(=O)O)(C3)C2)C1(c2ccccc2)CC1.
What is the InChIKey of 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is TVWVJVZJTIFWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c23-13-24-19(22(6-7-22)17-4-2-1-3-5-17)25-18-15-8-14-9-16(18)12-21(10-14,11-15)20(26)27/h1-5,14-16,18H,6-12H2,(H,24,25)(H,26,27).
What are the key properties of 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid?
4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).