2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide

C21H31N3O4+2 — CID 8719470

IUPAC2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](CC(=O)NCc3ccco3)CC2)cc1OC
InChIInChI=1S/C21H29N3O4/c1-16-11-19(26-2)20(27-3)12-17(16)14-23-6-8-24(9-7-23)15-21(25)22-13-18-5-4-10-28-18/h4-5,10-12H,6-9,13-15H2,1-3H3,(H,22,25)/p+2
InChIKeyPJAUHYFTXHIBSF-UHFFFAOYSA-P
MW389.50 g/mol
LogP-0.79
Rot. Bonds8

About 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide

2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 8719470) has the molecular formula C21H31N3O4+2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID8719470
Molecular FormulaC21H31N3O4+2
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](CC(=O)NCc3ccco3)CC2)cc1OC
InChIInChI=1S/C21H29N3O4/c1-16-11-19(26-2)20(27-3)12-17(16)14-23-6-8-24(9-7-23)15-21(25)22-13-18-5-4-10-28-18/h4-5,10-12H,6-9,13-15H2,1-3H3,(H,22,25)/p+2
InChIKeyPJAUHYFTXHIBSF-UHFFFAOYSA-P
XLogP-0.79
TPSA69.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-(furan-2-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 9098056
N-(furan-2-ylmethyl)-2-(2-methoxy-4,5-dimethylphenyl)acetamide
CID 110767919
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9435126
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8829722
methyl 5-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]furan-2-carboxylate
CID 8719685
N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719636
N-(furan-2-ylmethyl)-2,4,5-trimethoxybenzamide
CID 1089288
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719770
2-(3,4-dimethylphenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]acetamide
CID 18118941
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(furan-2-ylmethyl)propanediamide
CID 108945055
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 9223461
2-(2-bromo-4,5-diethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
CID 51204584

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 8719470) is 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide is COc1cc(C)c(C[NH+]2CC[NH+](CC(=O)NCc3ccco3)CC2)cc1OC.
What is the InChIKey of 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is PJAUHYFTXHIBSF-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H29N3O4/c1-16-11-19(26-2)20(27-3)12-17(16)14-23-6-8-24(9-7-23)15-21(25)22-13-18-5-4-10-28-18/h4-5,10-12H,6-9,13-15H2,1-3H3,(H,22,25)/p+2.
What are the key properties of 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide?
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 389.50 g/mol, XLogP of -0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 8719470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).