[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone

C18H20N3O3+ — CID 3318786

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19N3O3/c22-18(15-2-1-5-19-11-15)21-8-6-20(7-9-21)12-14-3-4-16-17(10-14)24-13-23-16/h1-5,10-11H,6-9,12-13H2/p+1
InChIKeyCKEVQJNBTZDXDZ-UHFFFAOYSA-O
MW326.38 g/mol
LogP0.35
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone (PubChem CID 3318786) has the molecular formula C18H20N3O3+ and a molecular weight of 326.38 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
PubChem CID3318786
Molecular FormulaC18H20N3O3+
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19N3O3/c22-18(15-2-1-5-19-11-15)21-8-6-20(7-9-21)12-14-3-4-16-17(10-14)24-13-23-16/h1-5,10-11H,6-9,12-13H2/p+1
InChIKeyCKEVQJNBTZDXDZ-UHFFFAOYSA-O
XLogP0.35
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 8779123
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1,2-oxazol-5-yl)methanone
CID 9284556
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-tert-butylphenyl)methanone
CID 7297614
1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808446
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-propan-2-ylphenyl)methanone
CID 4748705
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 3684711
[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 4742783
(3-chlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4745404
trans-(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]cyclohexane-1-carboxylate
CID 7645892

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone (CID 3318786) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone?
The InChIKey is CKEVQJNBTZDXDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3O3/c22-18(15-2-1-5-19-11-15)21-8-6-20(7-9-21)12-14-3-4-16-17(10-14)24-13-23-16/h1-5,10-11H,6-9,12-13H2/p+1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone has a molecular weight of 326.38 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 3318786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).