2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide

C19H25ClN2O — CID 46992355

IUPAC2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccnc1Cl)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25ClN2O/c1-22(12-16-3-2-4-21-18(16)20)17(23)11-19-8-13-5-14(9-19)7-15(6-13)10-19/h2-4,13-15H,5-12H2,1H3
InChIKeyJCQUEEZUQCZEQA-UHFFFAOYSA-N
MW332.87 g/mol
LogP4.30
Rot. Bonds4

About 2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide

2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide (PubChem CID 46992355) has the molecular formula C19H25ClN2O and a molecular weight of 332.87 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide
PubChem CID46992355
Molecular FormulaC19H25ClN2O
Molecular Weight332.87 g/mol
Exact Mass332.17
IUPAC Name2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide
SMILESCN(Cc1cccnc1Cl)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25ClN2O/c1-22(12-16-3-2-4-21-18(16)20)17(23)11-19-8-13-5-14(9-19)7-15(6-13)10-19/h2-4,13-15H,5-12H2,1H3
InChIKeyJCQUEEZUQCZEQA-UHFFFAOYSA-N
XLogP4.30
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.87
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide (CID 46992355) is 2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide is CN(Cc1cccnc1Cl)C(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide?
The InChIKey is JCQUEEZUQCZEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O/c1-22(12-16-3-2-4-21-18(16)20)17(23)11-19-8-13-5-14(9-19)7-15(6-13)10-19/h2-4,13-15H,5-12H2,1H3.
What are the key properties of 2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide?
2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide has a molecular weight of 332.87 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(2-chloro-3-pyridinyl)methyl]-N-methylacetamide is sourced from PubChem (CID 46992355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).