3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide

C16H19NO3 — CID 82748039

IUPAC3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide
SMILESCc1c(C#CCO)cccc1C(=O)N(C)C1CCOC1
InChIInChI=1S/C16H19NO3/c1-12-13(6-4-9-18)5-3-7-15(12)16(19)17(2)14-8-10-20-11-14/h3,5,7,14,18H,8-11H2,1-2H3
InChIKeyHDKYRQYBYYIBHQ-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.20
Rot. Bonds2

About 3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide

3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide (PubChem CID 82748039) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide
PubChem CID82748039
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide
SMILESCc1c(C#CCO)cccc1C(=O)N(C)C1CCOC1
InChIInChI=1S/C16H19NO3/c1-12-13(6-4-9-18)5-3-7-15(12)16(19)17(2)14-8-10-20-11-14/h3,5,7,14,18H,8-11H2,1-2H3
InChIKeyHDKYRQYBYYIBHQ-UHFFFAOYSA-N
XLogP1.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82749573
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)pyridine-2-carboxamide
CID 107523010
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide
CID 82749477
2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide
CID 82748685
5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)thiophene-2-carboxamide
CID 82748571
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82729493
2-bromo-N-methyl-N-(oxolan-3-yl)benzamide
CID 78954018
N-cyclopentyl-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111346
2-hydroxy-N-methyl-3-nitro-N-[(3S)-oxolan-3-yl]benzamide
CID 99716959
2-amino-N-methyl-N-(oxolan-3-yl)benzamide;hydrochloride
CID 119945295
2-bromo-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
CID 82737720
2-fluoro-N-methyl-N-(oxolan-3-yl)-3-(trifluoromethyl)benzamide
CID 79885803

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide (CID 82748039) is 3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide is Cc1c(C#CCO)cccc1C(=O)N(C)C1CCOC1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide?
The InChIKey is HDKYRQYBYYIBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12-13(6-4-9-18)5-3-7-15(12)16(19)17(2)14-8-10-20-11-14/h3,5,7,14,18H,8-11H2,1-2H3.
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide?
3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide has a molecular weight of 273.33 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 82748039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).