N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide

C17H21NO3 — CID 63333873

IUPACN-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCOC2)cc1C#CCCO
InChIInChI=1S/C17H21NO3/c1-13-7-8-16(11-14(13)5-2-3-9-19)18-17(20)15-6-4-10-21-12-15/h7-8,11,15,19H,3-4,6,9-10,12H2,1H3,(H,18,20)
InChIKeyTUUJBVOFKABLIO-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.09
Rot. Bonds3

About N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide

N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide (PubChem CID 63333873) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide
PubChem CID63333873
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC NameN-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCOC2)cc1C#CCCO
InChIInChI=1S/C17H21NO3/c1-13-7-8-16(11-14(13)5-2-3-9-19)18-17(20)15-6-4-10-21-12-15/h7-8,11,15,19H,3-4,6,9-10,12H2,1H3,(H,18,20)
InChIKeyTUUJBVOFKABLIO-UHFFFAOYSA-N
XLogP2.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.09
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-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide
CID 104780879
N-[4-(4-hydroxybut-1-ynyl)phenyl]oxolane-3-carboxamide
CID 61277289
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]oxolane-3-carboxamide
CID 82766198
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]cyclobutanecarboxamide
CID 104780641
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide
CID 82766265
3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid
CID 77011669
N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide
CID 106491147
N-(3-amino-4-ethylphenyl)oxane-3-carboxamide
CID 63010461
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylcyclopentane-1-carboxamide
CID 107181332
N-(3-methyl-4-sulfamoylphenyl)oxane-3-carboxamide
CID 63015081
ethyl N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]carbamate
CID 55201745
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]oxane-3-carboxamide
CID 62760338

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide?
The IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide (CID 63333873) is N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide.
What is the SMILES notation for N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide?
The canonical SMILES for N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide is Cc1ccc(NC(=O)C2CCCOC2)cc1C#CCCO.
What is the InChIKey of N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide?
The InChIKey is TUUJBVOFKABLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-7-8-16(11-14(13)5-2-3-9-19)18-17(20)15-6-4-10-21-12-15/h7-8,11,15,19H,3-4,6,9-10,12H2,1H3,(H,18,20).
What are the key properties of N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide?
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide is sourced from PubChem (CID 63333873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).