2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C25H29N3O3 — CID 8559384

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H29N3O3/c29-25(28-10-8-22(9-11-28)21-4-2-1-3-5-21)18-27-14-12-26(13-15-27)17-20-6-7-23-24(16-20)31-19-30-23/h1-8,16H,9-15,17-19H2
InChIKeyXXRRMNRCZHVMNH-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.85
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 8559384) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID8559384
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H29N3O3/c29-25(28-10-8-22(9-11-28)21-4-2-1-3-5-21)18-27-14-12-26(13-15-27)17-20-6-7-23-24(16-20)31-19-30-23/h1-8,16H,9-15,17-19H2
InChIKeyXXRRMNRCZHVMNH-UHFFFAOYSA-N
XLogP2.85
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]piperidine-4-carboxamide
CID 17478762
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 1072399
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
CID 2551846
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 18106499
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 50959855
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8531578
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 8559384) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is XXRRMNRCZHVMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-25(28-10-8-22(9-11-28)21-4-2-1-3-5-21)18-27-14-12-26(13-15-27)17-20-6-7-23-24(16-20)31-19-30-23/h1-8,16H,9-15,17-19H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 419.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 8559384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).