3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide

C22H25N3O4 — CID 30101273

IUPAC3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide
SMILESO=C(CCN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1
InChIInChI=1S/C22H25N3O4/c26-21(23-17-6-2-1-3-7-17)10-11-24-12-14-25(15-13-24)22(27)20-16-28-18-8-4-5-9-19(18)29-20/h1-9,20H,10-16H2,(H,23,26)/t20-/m0/s1
InChIKeyPDGLHFPODQYIDM-FQEVSTJZSA-N
MW395.46 g/mol
LogP2.00
Rot. Bonds5

About 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide

3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide (PubChem CID 30101273) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide
PubChem CID30101273
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide
SMILESO=C(CCN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1
InChIInChI=1S/C22H25N3O4/c26-21(23-17-6-2-1-3-7-17)10-11-24-12-14-25(15-13-24)22(27)20-16-28-18-8-4-5-9-19(18)29-20/h1-9,20H,10-16H2,(H,23,26)/t20-/m0/s1
InChIKeyPDGLHFPODQYIDM-FQEVSTJZSA-N
XLogP2.00
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamidophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
CID 43012142
N-(2-cyclopentylpyrazol-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]propanamide
CID 42930136
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 9368272
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9368332
N-(3,4-difluorophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
CID 42883635
1-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-3-phenylurea
CID 55831982
N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide
CID 8710993
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 9368491
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9368447
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
CID 5011473

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide?
The IUPAC name of 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide (CID 30101273) is 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide is O=C(CCN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1.
What is the InChIKey of 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide?
The InChIKey is PDGLHFPODQYIDM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-21(23-17-6-2-1-3-7-17)10-11-24-12-14-25(15-13-24)22(27)20-16-28-18-8-4-5-9-19(18)29-20/h1-9,20H,10-16H2,(H,23,26)/t20-/m0/s1.
What are the key properties of 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide?
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide has a molecular weight of 395.46 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 30101273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).