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

C22H27NO4 — CID 95863158

IUPACN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
SMILESCC(C)(O)CCc1ccc(C(=O)NCC[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,25)13-11-16-7-9-17(10-8-16)21(24)23-14-12-18-15-26-19-5-3-4-6-20(19)27-18/h3-10,18,25H,11-15H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyQVIPOWBNOCAEKW-GOSISDBHSA-N
MW369.46 g/mol
LogP3.35
Rot. Bonds7

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

N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide (PubChem CID 95863158) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
PubChem CID95863158
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC NameN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
SMILESCC(C)(O)CCc1ccc(C(=O)NCC[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,25)13-11-16-7-9-17(10-8-16)21(24)23-14-12-18-15-26-19-5-3-4-6-20(19)27-18/h3-10,18,25H,11-15H2,1-2H3,(H,23,24)/t18-/m1/s1
InChIKeyQVIPOWBNOCAEKW-GOSISDBHSA-N
XLogP3.35
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
CID 124758347
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 50961798
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
4-(3-hydroxy-3-methylbutyl)-N-[2-[(3S)-oxan-3-yl]ethyl]benzamide
CID 95874324
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-methylindole-6-carboxamide
CID 97275321
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
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-(2-methylpropanoylamino)benzamide
CID 131910859
N-[2-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]ethyl]-4-phenylbenzamide
CID 118523555
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-[2-[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111270158
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 40819163
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
CID 88633200

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide?
The IUPAC name of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide (CID 95863158) is N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide.
What is the SMILES notation for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide?
The canonical SMILES for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide is CC(C)(O)CCc1ccc(C(=O)NCC[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide?
The InChIKey is QVIPOWBNOCAEKW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,25)13-11-16-7-9-17(10-8-16)21(24)23-14-12-18-15-26-19-5-3-4-6-20(19)27-18/h3-10,18,25H,11-15H2,1-2H3,(H,23,24)/t18-/m1/s1.
What are the key properties of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide?
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide has a molecular weight of 369.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide is sourced from PubChem (CID 95863158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).