1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one

C22H26N2O3 — CID 7647518

IUPAC1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one
SMILESO=C(CC[C@@H]1COc2ccccc2O1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N2O3/c25-22(11-10-19-17-26-20-8-4-5-9-21(20)27-19)24-14-12-23(13-15-24)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2/t19-/m1/s1
InChIKeyJWOWERPAIMOKLT-LJQANCHMSA-N
MW366.46 g/mol
LogP2.95
Rot. Bonds5

About 1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one

1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one (PubChem CID 7647518) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one
PubChem CID7647518
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one
SMILESO=C(CC[C@@H]1COc2ccccc2O1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N2O3/c25-22(11-10-19-17-26-20-8-4-5-9-21(20)27-19)24-14-12-23(13-15-24)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2/t19-/m1/s1
InChIKeyJWOWERPAIMOKLT-LJQANCHMSA-N
XLogP2.95
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one with MolForge

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one
CID 7647522
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 974800
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile
CID 108861691
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 1039922
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-morpholin-4-ylethanone
CID 7332710
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-cyclopropylacetamide
CID 113115363

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one (CID 7647518) is 1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one is O=C(CC[C@@H]1COc2ccccc2O1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one?
The InChIKey is JWOWERPAIMOKLT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-22(11-10-19-17-26-20-8-4-5-9-21(20)27-19)24-14-12-23(13-15-24)16-18-6-2-1-3-7-18/h1-9,19H,10-17H2/t19-/m1/s1.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one has a molecular weight of 366.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propan-1-one is sourced from PubChem (CID 7647518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).