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

C25H31N3O3+2 — CID 8721012

IUPAC2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3cccc4ccccc34)CC2)cc1OC
InChIInChI=1S/C25H29N3O3/c1-30-23-11-10-19(16-24(23)31-2)17-27-12-14-28(15-13-27)18-25(29)26-22-9-5-7-20-6-3-4-8-21(20)22/h3-11,16H,12-15,17-18H2,1-2H3,(H,26,29)/p+2
InChIKeyMIOBWAVDDWVEHR-UHFFFAOYSA-P
MW421.54 g/mol
LogP0.78
Rot. Bonds7

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

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide (PubChem CID 8721012) has the molecular formula C25H31N3O3+2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide
PubChem CID8721012
Molecular FormulaC25H31N3O3+2
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3cccc4ccccc34)CC2)cc1OC
InChIInChI=1S/C25H29N3O3/c1-30-23-11-10-19(16-24(23)31-2)17-27-12-14-28(15-13-27)18-25(29)26-22-9-5-7-20-6-3-4-8-21(20)22/h3-11,16H,12-15,17-18H2,1-2H3,(H,26,29)/p+2
InChIKeyMIOBWAVDDWVEHR-UHFFFAOYSA-P
XLogP0.78
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8721068
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8721026
N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8721004
N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720958
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8721048
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-naphthalen-1-ylacetamide
CID 16555072
N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720944
N-(2-methoxyphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9127591
methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
CID 9130065
2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711256
N-(2-cyclopentylpyrazol-3-yl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8871753
3-(3-amino-4-methoxyphenyl)-N-naphthalen-1-ylpropanamide
CID 94760233

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide (CID 8721012) is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide is COc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3cccc4ccccc34)CC2)cc1OC.
What is the InChIKey of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide?
The InChIKey is MIOBWAVDDWVEHR-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H29N3O3/c1-30-23-11-10-19(16-24(23)31-2)17-27-12-14-28(15-13-27)18-25(29)26-22-9-5-7-20-6-3-4-8-21(20)22/h3-11,16H,12-15,17-18H2,1-2H3,(H,26,29)/p+2.
What are the key properties of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide?
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 421.54 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 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-naphthalen-1-ylacetamide is sourced from PubChem (CID 8721012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).