1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone

C16H20N2O4 — CID 56798278

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone
SMILESCC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O4/c1-12(19)17-5-2-6-18(8-7-17)16(20)10-13-3-4-14-15(9-13)22-11-21-14/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyLENBNBBADPSJGR-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.04
Rot. Bonds2

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone

1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone (PubChem CID 56798278) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone
PubChem CID56798278
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone
SMILESCC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O4/c1-12(19)17-5-2-6-18(8-7-17)16(20)10-13-3-4-14-15(9-13)22-11-21-14/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyLENBNBBADPSJGR-UHFFFAOYSA-N
XLogP1.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone (CID 56798278) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone is CC(=O)N1CCCN(C(=O)Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone?
The InChIKey is LENBNBBADPSJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-12(19)17-5-2-6-18(8-7-17)16(20)10-13-3-4-14-15(9-13)22-11-21-14/h3-4,9H,2,5-8,10-11H2,1H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone?
1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone has a molecular weight of 304.35 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 56798278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).