1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine

C24H31N3O2 — CID 92671940

IUPAC1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
SMILESc1ccc(N2CCN([C@H]3CCCN(Cc4ccc5c(c4)OCCO5)C3)CC2)cc1
InChIInChI=1S/C24H31N3O2/c1-2-5-21(6-3-1)26-11-13-27(14-12-26)22-7-4-10-25(19-22)18-20-8-9-23-24(17-20)29-16-15-28-23/h1-3,5-6,8-9,17,22H,4,7,10-16,18-19H2/t22-/m0/s1
InChIKeyFRHDJERVPYBVRP-QFIPXVFZSA-N
MW393.53 g/mol
LogP3.24
Rot. Bonds4

About 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine

1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine (PubChem CID 92671940) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
PubChem CID92671940
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
SMILESc1ccc(N2CCN([C@H]3CCCN(Cc4ccc5c(c4)OCCO5)C3)CC2)cc1
InChIInChI=1S/C24H31N3O2/c1-2-5-21(6-3-1)26-11-13-27(14-12-26)22-7-4-10-25(19-22)18-20-8-9-23-24(17-20)29-16-15-28-23/h1-3,5-6,8-9,17,22H,4,7,10-16,18-19H2/t22-/m0/s1
InChIKeyFRHDJERVPYBVRP-QFIPXVFZSA-N
XLogP3.24
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
CID 92641150
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45236118
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine
CID 45199577
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 45228033
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
CID 65059851
5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 28852779
3-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,2-oxazole
CID 29022821
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433
1-phenyl-4-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]piperazine
CID 51636134
1-(1,3-benzodioxol-5-ylmethyl)-4-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]piperazine
CID 29256062
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-2,6-dimethylpyridine
CID 135135268

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine?
The IUPAC name of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine (CID 92671940) is 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine.
What is the SMILES notation for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine?
The canonical SMILES for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine is c1ccc(N2CCN([C@H]3CCCN(Cc4ccc5c(c4)OCCO5)C3)CC2)cc1.
What is the InChIKey of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine?
The InChIKey is FRHDJERVPYBVRP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-2-5-21(6-3-1)26-11-13-27(14-12-26)22-7-4-10-25(19-22)18-20-8-9-23-24(17-20)29-16-15-28-23/h1-3,5-6,8-9,17,22H,4,7,10-16,18-19H2/t22-/m0/s1.
What are the key properties of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine?
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine has a molecular weight of 393.53 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine is sourced from PubChem (CID 92671940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).