(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone

C18H23N2O4+ — CID 7027549

IUPAC(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[NH+](Cc2ccco2)CC1
InChIInChI=1S/C18H22N2O4/c1-22-15-6-3-7-16(23-2)17(15)18(21)20-10-8-19(9-11-20)13-14-5-4-12-24-14/h3-7,12H,8-11,13H2,1-2H3/p+1
InChIKeyCFRAWOQWCXYSAK-UHFFFAOYSA-O
MW331.39 g/mol
LogP0.84
Rot. Bonds5

About (2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone

(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 7027549) has the molecular formula C18H23N2O4+ and a molecular weight of 331.39 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID7027549
Molecular FormulaC18H23N2O4+
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[NH+](Cc2ccco2)CC1
InChIInChI=1S/C18H22N2O4/c1-22-15-6-3-7-16(23-2)17(15)18(21)20-10-8-19(9-11-20)13-14-5-4-12-24-14/h3-7,12H,8-11,13H2,1-2H3/p+1
InChIKeyCFRAWOQWCXYSAK-UHFFFAOYSA-O
XLogP0.84
TPSA56.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 90483280
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 3684711
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
CID 44661888
(2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate
CID 44661595
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
CID 6961721
[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 7344639
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 4754464
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
(2-bromo-5-methoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 46684611

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 7027549) is (2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CC[NH+](Cc2ccco2)CC1.
What is the InChIKey of (2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is CFRAWOQWCXYSAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O4/c1-22-15-6-3-7-16(23-2)17(15)18(21)20-10-8-19(9-11-20)13-14-5-4-12-24-14/h3-7,12H,8-11,13H2,1-2H3/p+1.
What are the key properties of (2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone?
(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 331.39 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 7027549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).