2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide

C25H31N3O4 — CID 43012139

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc(C(C)NC(=O)CN2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C25H31N3O4/c1-3-19-8-10-20(11-9-19)18(2)26-24(29)16-27-12-14-28(15-13-27)25(30)23-17-31-21-6-4-5-7-22(21)32-23/h4-11,18,23H,3,12-17H2,1-2H3,(H,26,29)
InChIKeyNMFGOBTXKCPJJO-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.41
Rot. Bonds6

About 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide

2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide (PubChem CID 43012139) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
PubChem CID43012139
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
SMILESCCc1ccc(C(C)NC(=O)CN2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C25H31N3O4/c1-3-19-8-10-20(11-9-19)18(2)26-24(29)16-27-12-14-28(15-13-27)25(30)23-17-31-21-6-4-5-7-22(21)32-23/h4-11,18,23H,3,12-17H2,1-2H3,(H,26,29)
InChIKeyNMFGOBTXKCPJJO-UHFFFAOYSA-N
XLogP2.41
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide with MolForge

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Related Compounds

(2S)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
CID 9357159
N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide
CID 8710993
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 47006358
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 18088367
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9367930
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41249572
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
CID 47006356
(2R)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 30924380
N-[1-(4-ethylphenyl)ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 18086328
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9368541
N-(3-acetamidophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
CID 43012142
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9368447

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide (CID 43012139) is 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide is CCc1ccc(C(C)NC(=O)CN2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide?
The InChIKey is NMFGOBTXKCPJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-3-19-8-10-20(11-9-19)18(2)26-24(29)16-27-12-14-28(15-13-27)25(30)23-17-31-21-6-4-5-7-22(21)32-23/h4-11,18,23H,3,12-17H2,1-2H3,(H,26,29).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide?
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide has a molecular weight of 437.54 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide is sourced from PubChem (CID 43012139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).