[(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate

C17H21N3O2 — CID 6151007

IUPAC[(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate
SMILESN/C(=N/OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIInChI=1S/C17H21N3O2/c18-15(14-1-3-19-4-2-14)20-22-16(21)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,18,20)
InChIKeyCMPXQKHOCSYUJE-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.46
Rot. Bonds3

About [(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate

[(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate (PubChem CID 6151007) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is [(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate
PubChem CID6151007
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name[(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate
SMILESN/C(=N/OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1
InChIInChI=1S/C17H21N3O2/c18-15(14-1-3-19-4-2-14)20-22-16(21)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,18,20)
InChIKeyCMPXQKHOCSYUJE-UHFFFAOYSA-N
XLogP2.46
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate?
The IUPAC name of [(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate (CID 6151007) is [(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate.
What is the SMILES notation for [(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate?
The canonical SMILES for [(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate is N/C(=N/OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1.
What is the InChIKey of [(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate?
The InChIKey is CMPXQKHOCSYUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c18-15(14-1-3-19-4-2-14)20-22-16(21)17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,18,20).
What are the key properties of [(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate?
[(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino(pyridin-4-yl)methylidene]amino] adamantane-1-carboxylate is sourced from PubChem (CID 6151007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).