N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide

C18H15NO4 — CID 90576137

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
SMILESO=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H15NO4/c20-18(14-6-2-1-3-7-14)19-10-4-5-11-21-15-8-9-16-17(12-15)23-13-22-16/h1-3,6-9,12H,10-11,13H2,(H,19,20)
InChIKeyDYDIUTVBCXGBBQ-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.23
Rot. Bonds4

About N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide (PubChem CID 90576137) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
PubChem CID90576137
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
SMILESO=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H15NO4/c20-18(14-6-2-1-3-7-14)19-10-4-5-11-21-15-8-9-16-17(12-15)23-13-22-16/h1-3,6-9,12H,10-11,13H2,(H,19,20)
InChIKeyDYDIUTVBCXGBBQ-UHFFFAOYSA-N
XLogP2.23
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
CID 71803149
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 71803151
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90576204
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 71803128
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide
CID 90576203
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide
CID 71803062
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide
CID 90576179
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide
CID 71803096
ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate
CID 71803097
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide
CID 90576864
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90576097

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide (CID 90576137) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide is O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide?
The InChIKey is DYDIUTVBCXGBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-18(14-6-2-1-3-7-14)19-10-4-5-11-21-15-8-9-16-17(12-15)23-13-22-16/h1-3,6-9,12H,10-11,13H2,(H,19,20).
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide has a molecular weight of 309.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide is sourced from PubChem (CID 90576137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).