5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide

C13H17N3O2 — CID 102700221

IUPAC5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide
SMILESCOC(C)CNC(=O)c1ccc(C#CCN)cn1
InChIInChI=1S/C13H17N3O2/c1-10(18-2)8-16-13(17)12-6-5-11(9-15-12)4-3-7-14/h5-6,9-10H,7-8,14H2,1-2H3,(H,16,17)
InChIKeyCKQQMHQBIZVGTR-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.16
Rot. Bonds4

About 5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide

5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide (PubChem CID 102700221) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide
PubChem CID102700221
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide
SMILESCOC(C)CNC(=O)c1ccc(C#CCN)cn1
InChIInChI=1S/C13H17N3O2/c1-10(18-2)8-16-13(17)12-6-5-11(9-15-12)4-3-7-14/h5-6,9-10H,7-8,14H2,1-2H3,(H,16,17)
InChIKeyCKQQMHQBIZVGTR-UHFFFAOYSA-N
XLogP0.16
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)propyl]pyridine-2-carboxamide
CID 55152684
5-(3-aminoprop-1-ynyl)-N-ethylpyridine-2-carboxamide
CID 62958179
5-(3-aminoprop-1-ynyl)-N-[1-oxo-1-(propylamino)propan-2-yl]pyridine-2-carboxamide
CID 62952482
5-(3-aminoprop-1-ynyl)-N-(3-methylsulfanylpropyl)pyridine-2-carboxamide
CID 63961406
5-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 62954188
5-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyridine-2-carboxamide
CID 62959219
5-(3-aminoprop-1-ynyl)-N-(2-methoxyphenyl)pyridine-2-carboxamide
CID 62959215
5-(3-aminoprop-1-ynyl)-N-(2-hydroxyethyl)-N-propan-2-ylpyridine-2-carboxamide
CID 55152497
5-(3-aminoprop-1-ynyl)-N-phenylpyridine-2-carboxamide
CID 62960476
5-(3-aminoprop-1-ynyl)-N-(3,5-dimethylphenyl)pyridine-2-carboxamide
CID 62958354
5-(3-aminoprop-1-ynyl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 62958356
5-(3-aminoprop-1-ynyl)-N-(2-pyridin-4-ylethyl)pyridine-2-carboxamide
CID 62953500

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide (CID 102700221) is 5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide is COC(C)CNC(=O)c1ccc(C#CCN)cn1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide?
The InChIKey is CKQQMHQBIZVGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10(18-2)8-16-13(17)12-6-5-11(9-15-12)4-3-7-14/h5-6,9-10H,7-8,14H2,1-2H3,(H,16,17).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(2-methoxypropyl)pyridine-2-carboxamide is sourced from PubChem (CID 102700221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).