2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide

C23H33N3O4+2 — CID 8721026

IUPAC2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C23H31N3O4/c1-4-30-20-8-6-5-7-19(20)24-23(27)17-26-13-11-25(12-14-26)16-18-9-10-21(28-2)22(15-18)29-3/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,24,27)/p+2
InChIKeyPMEPNGSGUMZMKK-UHFFFAOYSA-P
MW415.53 g/mol
LogP0.02
Rot. Bonds9

About 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide (PubChem CID 8721026) has the molecular formula C23H33N3O4+2 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
PubChem CID8721026
Molecular FormulaC23H33N3O4+2
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C23H31N3O4/c1-4-30-20-8-6-5-7-19(20)24-23(27)17-26-13-11-25(12-14-26)16-18-9-10-21(28-2)22(15-18)29-3/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,24,27)/p+2
InChIKeyPMEPNGSGUMZMKK-UHFFFAOYSA-P
XLogP0.02
TPSA65.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide
CID 8721012
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8721068
N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8721004
N-(2-ethoxyphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993957
N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720958
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 9435138
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8721048
N-(2-methoxyphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9127591
N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720944
N-(2-ethoxyphenyl)-2-(2-methoxyphenoxy)acetamide
CID 3891399
(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(2-ethoxyphenyl)propanamide
CID 9461387
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9436485

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide (CID 8721026) is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)C[NH+]1CC[NH+](Cc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide?
The InChIKey is PMEPNGSGUMZMKK-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H31N3O4/c1-4-30-20-8-6-5-7-19(20)24-23(27)17-26-13-11-25(12-14-26)16-18-9-10-21(28-2)22(15-18)29-3/h5-10,15H,4,11-14,16-17H2,1-3H3,(H,24,27)/p+2.
What are the key properties of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide?
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 415.53 g/mol, XLogP of 0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 8721026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).