1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone

C26H31N3O4 — CID 24791596

IUPAC1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C26H31N3O4/c1-19(30)22-6-2-3-7-23(22)26(31)29-10-4-5-21(17-29)28-13-11-27(12-14-28)16-20-8-9-24-25(15-20)33-18-32-24/h2-3,6-9,15,21H,4-5,10-14,16-18H2,1H3
InChIKeyBCYKTEHHHVSNRY-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.04
Rot. Bonds5

About 1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone

1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone (PubChem CID 24791596) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
PubChem CID24791596
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C26H31N3O4/c1-19(30)22-6-2-3-7-23(22)26(31)29-10-4-5-21(17-29)28-13-11-27(12-14-28)16-20-8-9-24-25(15-20)33-18-32-24/h2-3,6-9,15,21H,4-5,10-14,16-18H2,1H3
InChIKeyBCYKTEHHHVSNRY-UHFFFAOYSA-N
XLogP3.04
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Oxyberberine
CID 11066
1,3-Benzodioxol-5-yl-1-piperidinylmethanone
CID 1370
Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
Chrysosporazine D
CID 146683261
3-(6-Ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2-methylisoquinolin-1-one
CID 10021739
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-cyclohexyl-N-methyl-1,3-benzodioxole-5-carboxamide
CID 2813904
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-methylpiperidine
CID 5237226
1,3-benzodioxol-5-yl(3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 661117
(4-Benzo[1,3]dioxol-5-ylmethylpiperazin-1-yl)(m-tolyl)methanone
CID 709823
2-(1,3-Benzodioxol-5-ylmethyl)isoindole-1,3-dione
CID 714424

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone (CID 24791596) is 1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone is CC(=O)c1ccccc1C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of 1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone?
The InChIKey is BCYKTEHHHVSNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-19(30)22-6-2-3-7-23(22)26(31)29-10-4-5-21(17-29)28-13-11-27(12-14-28)16-20-8-9-24-25(15-20)33-18-32-24/h2-3,6-9,15,21H,4-5,10-14,16-18H2,1H3.
What are the key properties of 1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone?
1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone has a molecular weight of 449.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 24791596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).