N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide

C17H21NO3 — CID 62212658

IUPACN-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide
SMILESO=C(NCc1ccccc1C#CCCO)C1CCCCO1
InChIInChI=1S/C17H21NO3/c19-11-5-3-8-14-7-1-2-9-15(14)13-18-17(20)16-10-4-6-12-21-16/h1-2,7,9,16,19H,4-6,10-13H2,(H,18,20)
InChIKeyNRFXGESYOHQFGV-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.61
Rot. Bonds4

About N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide

N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide (PubChem CID 62212658) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide
PubChem CID62212658
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC NameN-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide
SMILESO=C(NCc1ccccc1C#CCCO)C1CCCCO1
InChIInChI=1S/C17H21NO3/c19-11-5-3-8-14-7-1-2-9-15(14)13-18-17(20)16-10-4-6-12-21-16/h1-2,7,9,16,19H,4-6,10-13H2,(H,18,20)
InChIKeyNRFXGESYOHQFGV-UHFFFAOYSA-N
XLogP1.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.61
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-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide
CID 62214635
N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidine-1-carboxamide
CID 79156733
N-[[3-[(oxane-2-carbonylamino)methyl]phenyl]methyl]oxane-2-carboxamide
CID 127697163
N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-N-methyloxane-2-carboxamide
CID 62215167
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxane-2-carboxamide
CID 102821119
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]oxolane-2-carboxamide
CID 81264318
N-[(3-amino-2-methylphenyl)methyl]oxolane-2-carboxamide
CID 103110226
(2S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 35855214
4-[2-(cyclopentyloxymethyl)phenyl]but-3-yn-1-ol
CID 54969805
4-[2-(oxan-2-ylmethoxy)phenyl]but-3-yn-1-ol
CID 54923275
[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]methanol
CID 15647828
4-(2-ethylphenyl)but-3-yn-1-ol
CID 130165779

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide?
The IUPAC name of N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide (CID 62212658) is N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide.
What is the SMILES notation for N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide?
The canonical SMILES for N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide is O=C(NCc1ccccc1C#CCCO)C1CCCCO1.
What is the InChIKey of N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide?
The InChIKey is NRFXGESYOHQFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-11-5-3-8-14-7-1-2-9-15(14)13-18-17(20)16-10-4-6-12-21-16/h1-2,7,9,16,19H,4-6,10-13H2,(H,18,20).
What are the key properties of N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide?
N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]oxane-2-carboxamide is sourced from PubChem (CID 62212658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).