[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone

C20H24N4O3 — CID 113200377

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nn1
InChIInChI=1S/C20H24N4O3/c1-14(2)16-4-5-17(22-21-16)20(25)24-9-7-23(8-10-24)12-15-3-6-18-19(11-15)27-13-26-18/h3-6,11,14H,7-10,12-13H2,1-2H3
InChIKeyXRHFKEDAMZQRNC-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.29
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone (PubChem CID 113200377) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone
PubChem CID113200377
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone
SMILESCC(C)c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nn1
InChIInChI=1S/C20H24N4O3/c1-14(2)16-4-5-17(22-21-16)20(25)24-9-7-23(8-10-24)12-15-3-6-18-19(11-15)27-13-26-18/h3-6,11,14H,7-10,12-13H2,1-2H3
InChIKeyXRHFKEDAMZQRNC-UHFFFAOYSA-N
XLogP2.29
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone
CID 109201545
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109360826
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-(2-methylpropylamino)pyrazin-2-yl]methanone
CID 109272979
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 19293178
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 166220381
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone (CID 113200377) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone is CC(C)c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nn1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone?
The InChIKey is XRHFKEDAMZQRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-14(2)16-4-5-17(22-21-16)20(25)24-9-7-23(8-10-24)12-15-3-6-18-19(11-15)27-13-26-18/h3-6,11,14H,7-10,12-13H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone has a molecular weight of 368.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone is sourced from PubChem (CID 113200377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).