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

C22H27N2O4+ — CID 8779123

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1cccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C22H26N2O4/c1-16(2)28-19-5-3-4-18(13-19)22(25)24-10-8-23(9-11-24)14-17-6-7-20-21(12-17)27-15-26-20/h3-7,12-13,16H,8-11,14-15H2,1-2H3/p+1
InChIKeyDPLMNRVDINANTJ-UHFFFAOYSA-O
MW383.47 g/mol
LogP1.74
Rot. Bonds5

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone (PubChem CID 8779123) has the molecular formula C22H27N2O4+ and a molecular weight of 383.47 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone
PubChem CID8779123
Molecular FormulaC22H27N2O4+
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1cccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C22H26N2O4/c1-16(2)28-19-5-3-4-18(13-19)22(25)24-10-8-23(9-11-24)14-17-6-7-20-21(12-17)27-15-26-20/h3-7,12-13,16H,8-11,14-15H2,1-2H3/p+1
InChIKeyDPLMNRVDINANTJ-UHFFFAOYSA-O
XLogP1.74
TPSA52.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.74
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]-(4-propan-2-ylphenyl)methanone
CID 4748705
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 3318786
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-tert-butylphenyl)methanone
CID 7297614
[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]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 4744212
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1,2-oxazol-5-yl)methanone
CID 9284556
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8921763
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 4747844
piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 7409237

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone (CID 8779123) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone is CC(C)Oc1cccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone?
The InChIKey is DPLMNRVDINANTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N2O4/c1-16(2)28-19-5-3-4-18(13-19)22(25)24-10-8-23(9-11-24)14-17-6-7-20-21(12-17)27-15-26-20/h3-7,12-13,16H,8-11,14-15H2,1-2H3/p+1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone has a molecular weight of 383.47 g/mol, XLogP of 1.74, 5 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]-(3-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 8779123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).