2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide

C16H20N2O3 — CID 83015255

IUPAC2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide
SMILESCc1ccc(C(=O)NN2CCOCC2)c(C#CCCO)c1
InChIInChI=1S/C16H20N2O3/c1-13-5-6-15(14(12-13)4-2-3-9-19)16(20)17-18-7-10-21-11-8-18/h5-6,12,19H,3,7-11H2,1H3,(H,17,20)
InChIKeyGUGUWLIVWOUQKL-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.71
Rot. Bonds3

About 2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide

2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide (PubChem CID 83015255) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide
PubChem CID83015255
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide
SMILESCc1ccc(C(=O)NN2CCOCC2)c(C#CCCO)c1
InChIInChI=1S/C16H20N2O3/c1-13-5-6-15(14(12-13)4-2-3-9-19)16(20)17-18-7-10-21-11-8-18/h5-6,12,19H,3,7-11H2,1H3,(H,17,20)
InChIKeyGUGUWLIVWOUQKL-UHFFFAOYSA-N
XLogP0.71
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide?
The IUPAC name of 2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide (CID 83015255) is 2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide.
What is the SMILES notation for 2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide?
The canonical SMILES for 2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide is Cc1ccc(C(=O)NN2CCOCC2)c(C#CCCO)c1.
What is the InChIKey of 2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide?
The InChIKey is GUGUWLIVWOUQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-13-5-6-15(14(12-13)4-2-3-9-19)16(20)17-18-7-10-21-11-8-18/h5-6,12,19H,3,7-11H2,1H3,(H,17,20).
What are the key properties of 2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide?
2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide has a molecular weight of 288.35 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide is sourced from PubChem (CID 83015255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).