N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide

C18H22ClN3O2 — CID 34056969

IUPACN'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C18H22ClN3O2/c19-15-6-14(1-2-20-15)17(24)22-21-16(23)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H,21,23)(H,22,24)
InChIKeyTUKHDOHRTINSLR-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.10
Rot. Bonds3

About N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide

N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide (PubChem CID 34056969) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide
PubChem CID34056969
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC NameN'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C18H22ClN3O2/c19-15-6-14(1-2-20-15)17(24)22-21-16(23)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H,21,23)(H,22,24)
InChIKeyTUKHDOHRTINSLR-UHFFFAOYSA-N
XLogP3.10
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide?
The IUPAC name of N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide (CID 34056969) is N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide.
What is the SMILES notation for N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide?
The canonical SMILES for N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide is O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)c1ccnc(Cl)c1.
What is the InChIKey of N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide?
The InChIKey is TUKHDOHRTINSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c19-15-6-14(1-2-20-15)17(24)22-21-16(23)10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H,21,23)(H,22,24).
What are the key properties of N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide?
N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide has a molecular weight of 347.85 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-adamantyl)acetyl]-2-chloropyridine-4-carbohydrazide is sourced from PubChem (CID 34056969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).