2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide

C17H16N2O2 — CID 81112487

IUPAC2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide
SMILESCc1ccc(C#CCO)c(C(=O)N(C)c2cccnc2)c1
InChIInChI=1S/C17H16N2O2/c1-13-7-8-14(5-4-10-20)16(11-13)17(21)19(2)15-6-3-9-18-12-15/h3,6-9,11-12,20H,10H2,1-2H3
InChIKeyVYSSABASWQXHBS-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.01
Rot. Bonds2

About 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide

2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide (PubChem CID 81112487) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide
PubChem CID81112487
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide
SMILESCc1ccc(C#CCO)c(C(=O)N(C)c2cccnc2)c1
InChIInChI=1S/C17H16N2O2/c1-13-7-8-14(5-4-10-20)16(11-13)17(21)19(2)15-6-3-9-18-12-15/h3,6-9,11-12,20H,10H2,1-2H3
InChIKeyVYSSABASWQXHBS-UHFFFAOYSA-N
XLogP2.01
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide?
The IUPAC name of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide (CID 81112487) is 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide?
The canonical SMILES for 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide is Cc1ccc(C#CCO)c(C(=O)N(C)c2cccnc2)c1.
What is the InChIKey of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide?
The InChIKey is VYSSABASWQXHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-13-7-8-14(5-4-10-20)16(11-13)17(21)19(2)15-6-3-9-18-12-15/h3,6-9,11-12,20H,10H2,1-2H3.
What are the key properties of 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide?
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide has a molecular weight of 280.33 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 81112487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).