(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one

C22H28N3O3+ — CID 2533076

IUPAC(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one
SMILESC[C@H](Nc1ccc2c(c1)OCCO2)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c1-17(23-19-7-8-20-21(15-19)28-14-13-27-20)22(26)25-11-9-24(10-12-25)16-18-5-3-2-4-6-18/h2-8,15,17,23H,9-14,16H2,1H3/p+1/t17-/m0/s1
InChIKeyJPBWUPXVIINIAZ-KRWDZBQOSA-O
MW382.48 g/mol
LogP1.19
Rot. Bonds5

About (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one

(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one (PubChem CID 2533076) has the molecular formula C22H28N3O3+ and a molecular weight of 382.48 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one
PubChem CID2533076
Molecular FormulaC22H28N3O3+
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one
SMILESC[C@H](Nc1ccc2c(c1)OCCO2)C(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c1-17(23-19-7-8-20-21(15-19)28-14-13-27-20)22(26)25-11-9-24(10-12-25)16-18-5-3-2-4-6-18/h2-8,15,17,23H,9-14,16H2,1H3/p+1/t17-/m0/s1
InChIKeyJPBWUPXVIINIAZ-KRWDZBQOSA-O
XLogP1.19
TPSA55.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one 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

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7830463
4-[[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]amino]-N-methylbenzamide
CID 9295105
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4877660
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 2462085
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one
CID 31877165
1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
CID 4745475
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40927940
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propylpropanamide
CID 43086701
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one (CID 2533076) is (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one is C[C@H](Nc1ccc2c(c1)OCCO2)C(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one?
The InChIKey is JPBWUPXVIINIAZ-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H27N3O3/c1-17(23-19-7-8-20-21(15-19)28-14-13-27-20)22(26)25-11-9-24(10-12-25)16-18-5-3-2-4-6-18/h2-8,15,17,23H,9-14,16H2,1H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one?
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one has a molecular weight of 382.48 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one is sourced from PubChem (CID 2533076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).