5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one

C21H31N3O3 — CID 138387575

IUPAC5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CC(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)CCC1=O
InChIInChI=1S/C21H31N3O3/c1-16(2)24-14-18(4-6-21(24)25)13-23-9-7-22(8-10-23)12-17-3-5-19-20(11-17)27-15-26-19/h3,5,11,16,18H,4,6-10,12-15H2,1-2H3
InChIKeyKBQVTXGJZLWVBC-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.18
Rot. Bonds5

About 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one

5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one (PubChem CID 138387575) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one.

Molecular Properties

Compound Name5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one
PubChem CID138387575
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CC(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)CCC1=O
InChIInChI=1S/C21H31N3O3/c1-16(2)24-14-18(4-6-21(24)25)13-23-9-7-22(8-10-23)12-17-3-5-19-20(11-17)27-15-26-19/h3,5,11,16,18H,4,6-10,12-15H2,1-2H3
InChIKeyKBQVTXGJZLWVBC-UHFFFAOYSA-N
XLogP2.18
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one with MolForge

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Related Compounds

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
(5S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-cyclopropylpiperidin-2-one
CID 28955608
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 47050188
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one
CID 30736250
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95718243
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 56894262
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one?
The IUPAC name of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one (CID 138387575) is 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one.
What is the SMILES notation for 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one?
The canonical SMILES for 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one is CC(C)N1CC(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)CCC1=O.
What is the InChIKey of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one?
The InChIKey is KBQVTXGJZLWVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16(2)24-14-18(4-6-21(24)25)13-23-9-7-22(8-10-23)12-17-3-5-19-20(11-17)27-15-26-19/h3,5,11,16,18H,4,6-10,12-15H2,1-2H3.
What are the key properties of 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one?
5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one has a molecular weight of 373.50 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one is sourced from PubChem (CID 138387575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).