2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide

C23H30N4O2+2 — CID 9399132

IUPAC2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1cccc(CN(C)C(=O)C[NH+]2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C23H28N4O2/c1-25(16-21-4-3-5-22(14-21)29-2)23(28)18-27-12-10-26(11-13-27)17-20-8-6-19(15-24)7-9-20/h3-9,14H,10-13,16-18H2,1-2H3/p+2
InChIKeyANJCNHUFETXGRA-UHFFFAOYSA-P
MW394.52 g/mol
LogP-0.49
Rot. Bonds7

About 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide

2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 9399132) has the molecular formula C23H30N4O2+2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID9399132
Molecular FormulaC23H30N4O2+2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1cccc(CN(C)C(=O)C[NH+]2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C23H28N4O2/c1-25(16-21-4-3-5-22(14-21)29-2)23(28)18-27-12-10-26(11-13-27)17-20-8-6-19(15-24)7-9-20/h3-9,14H,10-13,16-18H2,1-2H3/p+2
InChIKeyANJCNHUFETXGRA-UHFFFAOYSA-P
XLogP-0.49
TPSA62.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530716
2-[4-(4-cyanophenyl)phenoxy]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78759927
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8721316
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8710915
N-[(2,4-dimethylphenyl)methyl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
CID 9130769
2-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 78762272
N-[(4-cyanophenyl)methyl]-2-(2,5-dimethoxyphenyl)-N-methylacetamide
CID 78852195
1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7439611
2-(4-ethoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 84601116
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
4-cyano-N-[(3-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)benzamide
CID 173165788
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide (CID 9399132) is 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide is COc1cccc(CN(C)C(=O)C[NH+]2CC[NH+](Cc3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is ANJCNHUFETXGRA-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H28N4O2/c1-25(16-21-4-3-5-22(14-21)29-2)23(28)18-27-12-10-26(11-13-27)17-20-8-6-19(15-24)7-9-20/h3-9,14H,10-13,16-18H2,1-2H3/p+2.
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide?
2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 394.52 g/mol, XLogP of -0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 9399132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).