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

C23H26ClN3O2 — CID 87440848

IUPAC4-[[[1-(4-chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid
SMILESN#CN/C(=N\C1C2CC3CC1CC(C(=O)O)(C3)C2)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H26ClN3O2/c24-18-4-2-17(3-5-18)23(6-1-7-23)20(26-13-25)27-19-15-8-14-9-16(19)12-22(10-14,11-15)21(28)29/h2-5,14-16,19H,1,6-12H2,(H,26,27)(H,28,29)
InChIKeyOZJWWMAKPYPECL-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.51
Rot. Bonds4

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

4-[[[1-(4-chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87440848) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 4-[[[1-(4-chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(4-chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid
PubChem CID87440848
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name4-[[[1-(4-chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid
SMILESN#CN/C(=N\C1C2CC3CC1CC(C(=O)O)(C3)C2)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C23H26ClN3O2/c24-18-4-2-17(3-5-18)23(6-1-7-23)20(26-13-25)27-19-15-8-14-9-16(19)12-22(10-14,11-15)21(28)29/h2-5,14-16,19H,1,6-12H2,(H,26,27)(H,28,29)
InChIKeyOZJWWMAKPYPECL-UHFFFAOYSA-N
XLogP4.51
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.51
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-(4-chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[[1-(4-chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid (CID 87440848) is 4-[[[1-(4-chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[[1-(4-chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[[1-(4-chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid is N#CN/C(=N\C1C2CC3CC1CC(C(=O)O)(C3)C2)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 4-[[[1-(4-chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is OZJWWMAKPYPECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c24-18-4-2-17(3-5-18)23(6-1-7-23)20(26-13-25)27-19-15-8-14-9-16(19)12-22(10-14,11-15)21(28)29/h2-5,14-16,19H,1,6-12H2,(H,26,27)(H,28,29).
What are the key properties of 4-[[[1-(4-chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid?
4-[[[1-(4-chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 411.93 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-chlorophenyl)cyclobutyl]-(cyanoamino)methylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87440848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).