5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide

C13H16N2O2 — CID 54974842

IUPAC5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide
SMILESCCCNC(=O)c1cncc(C#CCCO)c1
InChIInChI=1S/C13H16N2O2/c1-2-6-15-13(17)12-8-11(9-14-10-12)5-3-4-7-16/h8-10,16H,2,4,6-7H2,1H3,(H,15,17)
InChIKeyWMHJTXVDPGLPPC-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.96
Rot. Bonds4

About 5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide

5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide (PubChem CID 54974842) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide
PubChem CID54974842
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide
SMILESCCCNC(=O)c1cncc(C#CCCO)c1
InChIInChI=1S/C13H16N2O2/c1-2-6-15-13(17)12-8-11(9-14-10-12)5-3-4-7-16/h8-10,16H,2,4,6-7H2,1H3,(H,15,17)
InChIKeyWMHJTXVDPGLPPC-UHFFFAOYSA-N
XLogP0.96
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxybut-1-ynyl)-N',N'-dimethylpyridine-3-carbohydrazide
CID 83023468
3-N,5-N-dipropylpyridine-3,5-dicarboxamide
CID 47231705
5-(4-hydroxybut-1-ynyl)-N-(5-methylhexan-2-yl)pyridine-3-carboxamide
CID 63927155
5-hex-1-ynyl-N-prop-2-ynylpyridine-3-carboxamide
CID 3852765
5-(4-hydroxybut-1-ynyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-3-carboxamide
CID 63283949
methyl 6-[(5-hex-1-ynylpyridine-3-carbonyl)amino]hexanoate
CID 3710858
5-(4-hydroxybut-1-ynyl)-N-(1,2-oxazol-5-ylmethyl)pyridine-3-carboxamide
CID 106422355
5-(4-hydroxybut-1-ynyl)-N-(1,2-oxazol-3-ylmethyl)pyridine-3-carboxamide
CID 81177032
N-(3-amino-3-oxopropyl)-5-(3-hydroxyprop-1-ynyl)pyridine-3-carboxamide
CID 54974696
N-[2-(dimethylamino)ethyl]-5-(4-hydroxybut-1-ynyl)-N-methylpyridine-3-carboxamide
CID 63698983
4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol
CID 144746531
5-(3-hydroxyprop-1-ynyl)-N-[3-(methanesulfonamido)propyl]pyridine-3-carboxamide
CID 106342053

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide (CID 54974842) is 5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide is CCCNC(=O)c1cncc(C#CCCO)c1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide?
The InChIKey is WMHJTXVDPGLPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-6-15-13(17)12-8-11(9-14-10-12)5-3-4-7-16/h8-10,16H,2,4,6-7H2,1H3,(H,15,17).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide has a molecular weight of 232.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide is sourced from PubChem (CID 54974842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).