2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid

C24H33N3O3 — CID 121440841

IUPAC2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCC(CNNC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H33N3O3/c28-22(20-3-1-2-4-21(20)23(29)30)27-7-5-16(6-8-27)15-25-26-24-12-17-9-18(13-24)11-19(10-17)14-24/h1-4,16-19,25-26H,5-15H2,(H,29,30)
InChIKeyZKQXTQXDIULWSK-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.30
Rot. Bonds6

About 2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid

2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid (PubChem CID 121440841) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid
PubChem CID121440841
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCC(CNNC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H33N3O3/c28-22(20-3-1-2-4-21(20)23(29)30)27-7-5-16(6-8-27)15-25-26-24-12-17-9-18(13-24)11-19(10-17)14-24/h1-4,16-19,25-26H,5-15H2,(H,29,30)
InChIKeyZKQXTQXDIULWSK-UHFFFAOYSA-N
XLogP3.30
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid (CID 121440841) is 2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)N1CCC(CNNC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid?
The InChIKey is ZKQXTQXDIULWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c28-22(20-3-1-2-4-21(20)23(29)30)27-7-5-16(6-8-27)15-25-26-24-12-17-9-18(13-24)11-19(10-17)14-24/h1-4,16-19,25-26H,5-15H2,(H,29,30).
What are the key properties of 2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid?
2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid has a molecular weight of 411.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 121440841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).