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

C23H27N3O4 — CID 9368447

IUPAC2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)NCCc1ccccc1
InChIInChI=1S/C23H27N3O4/c27-22(24-11-10-18-6-2-1-3-7-18)16-25-12-14-26(15-13-25)23(28)21-17-29-19-8-4-5-9-20(19)30-21/h1-9,21H,10-17H2,(H,24,27)/t21-/m1/s1
InChIKeyANVPNZWKEUBDTP-OAQYLSRUSA-N
MW409.49 g/mol
LogP1.33
Rot. Bonds6

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

2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 9368447) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
PubChem CID9368447
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)NCCc1ccccc1
InChIInChI=1S/C23H27N3O4/c27-22(24-11-10-18-6-2-1-3-7-18)16-25-12-14-26(15-13-25)23(28)21-17-29-19-8-4-5-9-20(19)30-21/h1-9,21H,10-17H2,(H,24,27)/t21-/m1/s1
InChIKeyANVPNZWKEUBDTP-OAQYLSRUSA-N
XLogP1.33
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 41118362
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9367838
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9368541
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-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9367930
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 18088367
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 9368491
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
CID 47006356
N-(3-acetamidophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
CID 43012142
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide
CID 30101273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide (CID 9368447) is 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide is O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)NCCc1ccccc1.
What is the InChIKey of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is ANVPNZWKEUBDTP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-22(24-11-10-18-6-2-1-3-7-18)16-25-12-14-26(15-13-25)23(28)21-17-29-19-8-4-5-9-20(19)30-21/h1-9,21H,10-17H2,(H,24,27)/t21-/m1/s1.
What are the key properties of 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 409.49 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 9368447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).