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

C25H33N3O3 — CID 45236118

IUPAC1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C3CCCN(Cc4ccc5c(c4)OCCO5)C3)CC2)cc1
InChIInChI=1S/C25H33N3O3/c1-29-23-7-5-21(6-8-23)27-11-13-28(14-12-27)22-3-2-10-26(19-22)18-20-4-9-24-25(17-20)31-16-15-30-24/h4-9,17,22H,2-3,10-16,18-19H2,1H3
InChIKeyWMEHIIXJQOAAJL-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.25
Rot. Bonds5

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

1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine (PubChem CID 45236118) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
PubChem CID45236118
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C3CCCN(Cc4ccc5c(c4)OCCO5)C3)CC2)cc1
InChIInChI=1S/C25H33N3O3/c1-29-23-7-5-21(6-8-23)27-11-13-28(14-12-27)22-3-2-10-26(19-22)18-20-4-9-24-25(17-20)31-16-15-30-24/h4-9,17,22H,2-3,10-16,18-19H2,1H3
InChIKeyWMEHIIXJQOAAJL-UHFFFAOYSA-N
XLogP3.25
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
CID 92671940
1-[(3R)-1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 28824109
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(2-fluorophenyl)piperazine
CID 45199577
1-[(3S)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
CID 92641150
1-[(3S)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 30723452
5-[[3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine
CID 45246704
N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 25302920
1-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45223114
1-(4-methoxyphenyl)-4-[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 30674071
1-[1-(3-cyclopentylpropyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45233236
2-(1,3-benzodioxol-5-ylmethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79915330
1-(4-methoxyphenyl)-4-[1-(4-methylpent-3-enyl)piperidin-3-yl]piperazine
CID 56905190

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine (CID 45236118) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(C3CCCN(Cc4ccc5c(c4)OCCO5)C3)CC2)cc1.
What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is WMEHIIXJQOAAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-29-23-7-5-21(6-8-23)27-11-13-28(14-12-27)22-3-2-10-26(19-22)18-20-4-9-24-25(17-20)31-16-15-30-24/h4-9,17,22H,2-3,10-16,18-19H2,1H3.
What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 423.56 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 45236118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).