3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide

C16H20N2O3 — CID 83015256

IUPAC3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide
SMILESCc1c(C#CCCO)cccc1C(=O)NN1CCOCC1
InChIInChI=1S/C16H20N2O3/c1-13-14(5-2-3-10-19)6-4-7-15(13)16(20)17-18-8-11-21-12-9-18/h4,6-7,19H,3,8-12H2,1H3,(H,17,20)
InChIKeyZLZIUVRQYHJQGN-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.71
Rot. Bonds3

About 3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide

3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide (PubChem CID 83015256) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide
PubChem CID83015256
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide
SMILESCc1c(C#CCCO)cccc1C(=O)NN1CCOCC1
InChIInChI=1S/C16H20N2O3/c1-13-14(5-2-3-10-19)6-4-7-15(13)16(20)17-18-8-11-21-12-9-18/h4,6-7,19H,3,8-12H2,1H3,(H,17,20)
InChIKeyZLZIUVRQYHJQGN-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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Related Compounds

2-(4-hydroxybut-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide
CID 83015255
3-(3-aminoprop-1-ynyl)-2-methyl-N-(4-methylpiperazin-1-yl)benzamide
CID 83016925
2-hydroxy-3-methyl-N-morpholin-4-ylbenzamide
CID 78910153
3-(4-hydroxybut-1-ynyl)-N-(2-methoxy-2-methylpropyl)-2-methylbenzamide
CID 104764882
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide
CID 83023821
2-(4-hydroxybut-1-ynyl)-N-morpholin-4-ylbenzenesulfonamide
CID 83016802
2-(morpholin-4-ylcarbamoyl)benzoic acid
CID 83004357
3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid
CID 170468019
3-(4-hydroxybut-1-ynyl)-N-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 83016096
[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone
CID 81111694
3-(3-aminoprop-1-ynyl)-4-methyl-N-morpholin-4-ylbenzamide
CID 83023741
N-[2-(4-hydroxybut-1-ynyl)phenyl]morpholine-4-sulfonamide
CID 60814266

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide (CID 83015256) is 3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide is Cc1c(C#CCCO)cccc1C(=O)NN1CCOCC1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide?
The InChIKey is ZLZIUVRQYHJQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-13-14(5-2-3-10-19)6-4-7-15(13)16(20)17-18-8-11-21-12-9-18/h4,6-7,19H,3,8-12H2,1H3,(H,17,20).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide?
3-(4-hydroxybut-1-ynyl)-2-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 3-(4-hydroxybut-1-ynyl)-2-methyl-N-morpholin-4-ylbenzamide is sourced from PubChem (CID 83015256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).