N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide

C22H23NO4 — CID 50961798

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCC(C)(O)C#Cc1cccc(C(=O)NCCC2COc3ccccc3O2)c1
InChIInChI=1S/C22H23NO4/c1-22(2,25)12-10-16-6-5-7-17(14-16)21(24)23-13-11-18-15-26-19-8-3-4-9-20(19)27-18/h3-9,14,18,25H,11,13,15H2,1-2H3,(H,23,24)
InChIKeyOAPKWDVHGIMOLA-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.77
Rot. Bonds4

About N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide

N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide (PubChem CID 50961798) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
PubChem CID50961798
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCC(C)(O)C#Cc1cccc(C(=O)NCCC2COc3ccccc3O2)c1
InChIInChI=1S/C22H23NO4/c1-22(2,25)12-10-16-6-5-7-17(14-16)21(24)23-13-11-18-15-26-19-8-3-4-9-20(19)27-18/h3-9,14,18,25H,11,13,15H2,1-2H3,(H,23,24)
InChIKeyOAPKWDVHGIMOLA-UHFFFAOYSA-N
XLogP2.77
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.77
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-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(2-methylpropanoylamino)benzamide
CID 131910859
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95863158
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-methylindole-6-carboxamide
CID 97275321
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
4-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-methoxybenzamide
CID 86284070
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 95131730
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluorobenzamide
CID 42908439
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 51166808
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-(3-fluorophenyl)pyridine-3-carboxamide
CID 95228341

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide (CID 50961798) is N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide is CC(C)(O)C#Cc1cccc(C(=O)NCCC2COc3ccccc3O2)c1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The InChIKey is OAPKWDVHGIMOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-22(2,25)12-10-16-6-5-7-17(14-16)21(24)23-13-11-18-15-26-19-8-3-4-9-20(19)27-18/h3-9,14,18,25H,11,13,15H2,1-2H3,(H,23,24).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide has a molecular weight of 365.43 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide is sourced from PubChem (CID 50961798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).