N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide

C15H17NO4 — CID 62805457

IUPACN-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide
SMILESO=C(Nc1ccc(C#CCCO)cc1)C1COCCO1
InChIInChI=1S/C15H17NO4/c17-8-2-1-3-12-4-6-13(7-5-12)16-15(18)14-11-19-9-10-20-14/h4-7,14,17H,2,8-11H2,(H,16,18)
InChIKeyXVSPLHGBDZEHLY-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.77
Rot. Bonds3

About N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide

N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide (PubChem CID 62805457) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide
PubChem CID62805457
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC NameN-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide
SMILESO=C(Nc1ccc(C#CCCO)cc1)C1COCCO1
InChIInChI=1S/C15H17NO4/c17-8-2-1-3-12-4-6-13(7-5-12)16-15(18)14-11-19-9-10-20-14/h4-7,14,17H,2,8-11H2,(H,16,18)
InChIKeyXVSPLHGBDZEHLY-UHFFFAOYSA-N
XLogP0.77
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.77
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

N-[4-(4-hydroxybut-1-ynyl)phenyl]oxolane-3-carboxamide
CID 61277289
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide
CID 82747691
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60804040
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide
CID 62804364
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide
CID 107181295
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-1,4-dioxane-2-carboxamide
CID 76949528
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide
CID 81288528
N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide
CID 47176741
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide
CID 49169137
N-(3-chloro-4-hydroxyphenyl)-1,4-dioxane-2-carboxamide
CID 64788498

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide (CID 62805457) is N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide is O=C(Nc1ccc(C#CCCO)cc1)C1COCCO1.
What is the InChIKey of N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide?
The InChIKey is XVSPLHGBDZEHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-8-2-1-3-12-4-6-13(7-5-12)16-15(18)14-11-19-9-10-20-14/h4-7,14,17H,2,8-11H2,(H,16,18).
What are the key properties of N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide?
N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide has a molecular weight of 275.30 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 62805457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).