2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

C28H29N3O3 — CID 1072399

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C28H29N3O3/c32-28(31-24-7-3-1-5-22(24)10-11-23-6-2-4-8-25(23)31)19-30-15-13-29(14-16-30)18-21-9-12-26-27(17-21)34-20-33-26/h1-9,12,17H,10-11,13-16,18-20H2
InChIKeyOYANWEQMFTUOGS-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.00
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (PubChem CID 1072399) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
PubChem CID1072399
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C28H29N3O3/c32-28(31-24-7-3-1-5-22(24)10-11-23-6-2-4-8-25(23)31)19-30-15-13-29(14-16-30)18-21-9-12-26-27(17-21)34-20-33-26/h1-9,12,17H,10-11,13-16,18-20H2
InChIKeyOYANWEQMFTUOGS-UHFFFAOYSA-N
XLogP4.00
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-morpholin-4-ylethanone
CID 2315916
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8559384
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-morpholin-4-ylethanone
CID 777342
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8531578
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethanone
CID 17413435

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (CID 1072399) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The InChIKey is OYANWEQMFTUOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c32-28(31-24-7-3-1-5-22(24)10-11-23-6-2-4-8-25(23)31)19-30-15-13-29(14-16-30)18-21-9-12-26-27(17-21)34-20-33-26/h1-9,12,17H,10-11,13-16,18-20H2.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone has a molecular weight of 455.56 g/mol, XLogP of 4.00, 4 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-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is sourced from PubChem (CID 1072399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).