3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide

C13H17N3O2 — CID 104553614

IUPAC3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide
SMILESCC(CO)N(C)C(=O)c1ccncc1C#CCN
InChIInChI=1S/C13H17N3O2/c1-10(9-17)16(2)13(18)12-5-7-15-8-11(12)4-3-6-14/h5,7-8,10,17H,6,9,14H2,1-2H3
InChIKeyXZKWUUALFUTKQM-UHFFFAOYSA-N
MW247.30 g/mol
LogP-0.16
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide

3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide (PubChem CID 104553614) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide
PubChem CID104553614
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide
SMILESCC(CO)N(C)C(=O)c1ccncc1C#CCN
InChIInChI=1S/C13H17N3O2/c1-10(9-17)16(2)13(18)12-5-7-15-8-11(12)4-3-6-14/h5,7-8,10,17H,6,9,14H2,1-2H3
InChIKeyXZKWUUALFUTKQM-UHFFFAOYSA-N
XLogP-0.16
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 5-0.16
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

N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-N-methylpyridine-4-carboxamide
CID 66483431
3-(4-hydroxybut-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylpyridine-4-carboxamide
CID 66484600
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylpyridine-4-carboxamide
CID 66484447
4-amino-N-(1-hydroxypropan-2-yl)-N-methylpyridine-3-carboxamide
CID 104554326
3-(3-aminoprop-1-ynyl)-N-cycloheptyl-N-methylpyridine-4-carboxamide
CID 66482895
3-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethylpyridine-4-carboxamide
CID 66472049
3-(3-aminoprop-1-ynyl)-N-propylpyridine-4-carboxamide
CID 66483862
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 66481909
3-(3-aminoprop-1-ynyl)-N,N-bis(2-methoxyethyl)pyridine-4-carboxamide
CID 66482126
3-(3-aminoprop-1-ynyl)-N-(cyclobutylmethyl)-N-ethylpyridine-4-carboxamide
CID 107400585
3-(3-aminoprop-1-ynyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]pyridine-4-carboxamide
CID 66483088
2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
CID 60821942

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide (CID 104553614) is 3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide is CC(CO)N(C)C(=O)c1ccncc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide?
The InChIKey is XZKWUUALFUTKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10(9-17)16(2)13(18)12-5-7-15-8-11(12)4-3-6-14/h5,7-8,10,17H,6,9,14H2,1-2H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide?
3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide has a molecular weight of 247.30 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 104553614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).