2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide

C16H18N2O4 — CID 166410931

IUPAC2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)NCC23COC(C2)C3)c1
InChIInChI=1S/C16H18N2O4/c1-2-14(20)18-10-3-4-13(19)12(5-10)15(21)17-8-16-6-11(7-16)22-9-16/h2-5,11,19H,1,6-9H2,(H,17,21)(H,18,20)
InChIKeyGOVQVMYDOCXLIQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.43
Rot. Bonds5

About 2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide

2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide (PubChem CID 166410931) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound Name2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide
PubChem CID166410931
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)NCC23COC(C2)C3)c1
InChIInChI=1S/C16H18N2O4/c1-2-14(20)18-10-3-4-13(19)12(5-10)15(21)17-8-16-6-11(7-16)22-9-16/h2-5,11,19H,1,6-9H2,(H,17,21)(H,18,20)
InChIKeyGOVQVMYDOCXLIQ-UHFFFAOYSA-N
XLogP1.43
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412462
N-cyclopentyl-N-ethyl-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 167861171
N-[3-(2-ethylmorpholine-4-carbonyl)-4-hydroxyphenyl]prop-2-enamide
CID 166408627
2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide
CID 166412623
2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide
CID 166408652
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412586
N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412477
N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412633
N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412408
2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide
CID 166408662
2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide
CID 167790768
N-[4-hydroxy-3-(1-oxo-2,9-diazaspiro[4.5]decane-9-carbonyl)phenyl]prop-2-enamide
CID 166415889

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide?
The IUPAC name of 2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide (CID 166410931) is 2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide.
What is the SMILES notation for 2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide?
The canonical SMILES for 2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(O)c(C(=O)NCC23COC(C2)C3)c1.
What is the InChIKey of 2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide?
The InChIKey is GOVQVMYDOCXLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-14(20)18-10-3-4-13(19)12(5-10)15(21)17-8-16-6-11(7-16)22-9-16/h2-5,11,19H,1,6-9H2,(H,17,21)(H,18,20).
What are the key properties of 2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide?
2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide has a molecular weight of 302.33 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166410931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).