[3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone

C25H31N3O3 — CID 10669879

IUPAC[3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(CN2CCN(C3COc4ccccc4O3)CC2)c1)N1CCCCC1
InChIInChI=1S/C25H31N3O3/c29-25(28-11-4-1-5-12-28)21-8-6-7-20(17-21)18-26-13-15-27(16-14-26)24-19-30-22-9-2-3-10-23(22)31-24/h2-3,6-10,17,24H,1,4-5,11-16,18-19H2
InChIKeyDGVIXVQUHJOVDU-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.23
Rot. Bonds4

About [3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone

[3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 10669879) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is [3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
PubChem CID10669879
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name[3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(CN2CCN(C3COc4ccccc4O3)CC2)c1)N1CCCCC1
InChIInChI=1S/C25H31N3O3/c29-25(28-11-4-1-5-12-28)21-8-6-7-20(17-21)18-26-13-15-27(16-14-26)24-19-30-22-9-2-3-10-23(22)31-24/h2-3,6-10,17,24H,1,4-5,11-16,18-19H2
InChIKeyDGVIXVQUHJOVDU-UHFFFAOYSA-N
XLogP3.23
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone (CID 10669879) is [3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone is O=C(c1cccc(CN2CCN(C3COc4ccccc4O3)CC2)c1)N1CCCCC1.
What is the InChIKey of [3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is DGVIXVQUHJOVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-25(28-11-4-1-5-12-28)21-8-6-7-20(17-21)18-26-13-15-27(16-14-26)24-19-30-22-9-2-3-10-23(22)31-24/h2-3,6-10,17,24H,1,4-5,11-16,18-19H2.
What are the key properties of [3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone?
[3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 421.54 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 10669879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).