N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide

C17H16N2O2 — CID 102821002

IUPACN-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2cc(C#CCO)ccn2)c1
InChIInChI=1S/C17H16N2O2/c1-12-8-13(2)10-15(9-12)17(21)19-16-11-14(4-3-7-20)5-6-18-16/h5-6,8-11,20H,7H2,1-2H3,(H,18,19,21)
InChIKeyMXAUECKTJKVSKY-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.29
Rot. Bonds2

About N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide

N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide (PubChem CID 102821002) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide
PubChem CID102821002
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC NameN-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2cc(C#CCO)ccn2)c1
InChIInChI=1S/C17H16N2O2/c1-12-8-13(2)10-15(9-12)17(21)19-16-11-14(4-3-7-20)5-6-18-16/h5-6,8-11,20H,7H2,1-2H3,(H,18,19,21)
InChIKeyMXAUECKTJKVSKY-UHFFFAOYSA-N
XLogP2.29
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.29
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

N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-4-methylsulfanylbenzamide
CID 102820800
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]pyridazine-4-carboxamide
CID 102820836
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-methylfuran-2-carboxamide
CID 102820944
2-fluoro-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-4-methylbenzamide
CID 102820853
5-hydroxy-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]pyridine-3-carboxamide
CID 102820811
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-methylthiophene-2-carboxamide
CID 102821001
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,5-dimethylpyrrole-2-carboxamide
CID 102820804
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 102820945
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102820967
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 102821026
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(4-methyl-2-pyridinyl)benzamide
CID 60820829
2,6-difluoro-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzamide
CID 102820907

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide (CID 102821002) is N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)Nc2cc(C#CCO)ccn2)c1.
What is the InChIKey of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide?
The InChIKey is MXAUECKTJKVSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12-8-13(2)10-15(9-12)17(21)19-16-11-14(4-3-7-20)5-6-18-16/h5-6,8-11,20H,7H2,1-2H3,(H,18,19,21).
What are the key properties of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide?
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide has a molecular weight of 280.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 102821002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).