4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide

C16H19NO3 — CID 60817167

IUPAC4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(C#CCCO)cc1
InChIInChI=1S/C16H19NO3/c18-10-2-1-4-13-6-8-14(9-7-13)16(19)17-12-15-5-3-11-20-15/h6-9,15,18H,2-3,5,10-12H2,(H,17,19)
InChIKeyUGIGWCKAEYWMMR-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.33
Rot. Bonds4

About 4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide

4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 60817167) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide
PubChem CID60817167
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1ccc(C#CCCO)cc1
InChIInChI=1S/C16H19NO3/c18-10-2-1-4-13-6-8-14(9-7-13)16(19)17-12-15-5-3-11-20-15/h6-9,15,18H,2-3,5,10-12H2,(H,17,19)
InChIKeyUGIGWCKAEYWMMR-UHFFFAOYSA-N
XLogP1.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.33
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

4-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 875708
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
trifluoro-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]boranuide
CID 99738286
N-cyclobutyl-4-(4-hydroxybut-1-ynyl)benzamide
CID 62414049
[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid
CID 99773201
4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
4-(methylsulfanylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 18160219
4-[2-(2,4-difluorophenyl)ethynyl]-N-(oxan-2-ylmethyl)benzamide
CID 162688623
N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 25343764
4-(morpholin-4-ium-4-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6946389
4-(2-methylpropoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7394154

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide (CID 60817167) is 4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1ccc(C#CCCO)cc1.
What is the InChIKey of 4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is UGIGWCKAEYWMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-10-2-1-4-13-6-8-14(9-7-13)16(19)17-12-15-5-3-11-20-15/h6-9,15,18H,2-3,5,10-12H2,(H,17,19).
What are the key properties of 4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide?
4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 273.33 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybut-1-ynyl)-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 60817167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).