1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone

C24H29N3O3 — CID 25356663

IUPAC1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccccc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H29N3O3/c28-24(18-25-11-13-26(14-12-25)20-5-2-1-3-6-20)27-10-4-7-21(27)19-8-9-22-23(17-19)30-16-15-29-22/h1-3,5-6,8-9,17,21H,4,7,10-16,18H2/t21-/m0/s1
InChIKeyACWDRLCEQCAGJX-NRFANRHFSA-N
MW407.51 g/mol
LogP2.94
Rot. Bonds4

About 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 25356663) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
PubChem CID25356663
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccccc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H29N3O3/c28-24(18-25-11-13-26(14-12-25)20-5-2-1-3-6-20)27-10-4-7-21(27)19-8-9-22-23(17-19)30-16-15-29-22/h1-3,5-6,8-9,17,21H,4,7,10-16,18H2/t21-/m0/s1
InChIKeyACWDRLCEQCAGJX-NRFANRHFSA-N
XLogP2.94
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41143542
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 41138074
4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17418289
N-[1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-4-yl]benzamide
CID 42928010
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31383996
ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9346399
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 41105628
N-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 35591752
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 40723309

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone (CID 25356663) is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ccccc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is ACWDRLCEQCAGJX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-24(18-25-11-13-26(14-12-25)20-5-2-1-3-6-20)27-10-4-7-21(27)19-8-9-22-23(17-19)30-16-15-29-22/h1-3,5-6,8-9,17,21H,4,7,10-16,18H2/t21-/m0/s1.
What are the key properties of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone?
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 407.51 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 25356663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).