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

C22H26N4O — CID 87441220

IUPAC4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxamide
SMILESN#CN/C(=N\C1C2CC3CC1CC(C(N)=O)(C3)C2)C1(c2ccccc2)CC1
InChIInChI=1S/C22H26N4O/c23-13-25-20(22(6-7-22)17-4-2-1-3-5-17)26-18-15-8-14-9-16(18)12-21(10-14,11-15)19(24)27/h1-5,14-16,18H,6-12H2,(H2,24,27)(H,25,26)
InChIKeyJLIGAONXGXLMLO-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.87
Rot. Bonds4

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

4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxamide (PubChem CID 87441220) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxamide
PubChem CID87441220
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxamide
SMILESN#CN/C(=N\C1C2CC3CC1CC(C(N)=O)(C3)C2)C1(c2ccccc2)CC1
InChIInChI=1S/C22H26N4O/c23-13-25-20(22(6-7-22)17-4-2-1-3-5-17)26-18-15-8-14-9-16(18)12-21(10-14,11-15)19(24)27/h1-5,14-16,18H,6-12H2,(H2,24,27)(H,25,26)
InChIKeyJLIGAONXGXLMLO-UHFFFAOYSA-N
XLogP2.87
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.87
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'}

Analyze 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxamide 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 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxamide (CID 87441220) is 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxamide is N#CN/C(=N\C1C2CC3CC1CC(C(N)=O)(C3)C2)C1(c2ccccc2)CC1.
What is the InChIKey of 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxamide?
The InChIKey is JLIGAONXGXLMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c23-13-25-20(22(6-7-22)17-4-2-1-3-5-17)26-18-15-8-14-9-16(18)12-21(10-14,11-15)19(24)27/h1-5,14-16,18H,6-12H2,(H2,24,27)(H,25,26).
What are the key properties of 4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxamide?
4-[[(cyanoamino)-(1-phenylcyclopropyl)methylidene]amino]adamantane-1-carboxamide has a molecular weight of 362.48 g/mol, XLogP of 2.87, 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-carboxamide is sourced from PubChem (CID 87441220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).