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

C23H33N3O3+2 — CID 8721048

IUPAC2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H](C)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H31N3O3/c1-18(20-7-5-4-6-8-20)24-23(27)17-26-13-11-25(12-14-26)16-19-9-10-21(28-2)22(15-19)29-3/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,24,27)/p+2/t18-/m0/s1
InChIKeyPRPHSRJEVJFGDF-SFHVURJKSA-P
MW399.54 g/mol
LogP-0.14
Rot. Bonds8

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

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 8721048) has the molecular formula C23H33N3O3+2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID8721048
Molecular FormulaC23H33N3O3+2
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H](C)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H31N3O3/c1-18(20-7-5-4-6-8-20)24-23(27)17-26-13-11-25(12-14-26)16-19-9-10-21(28-2)22(15-19)29-3/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,24,27)/p+2/t18-/m0/s1
InChIKeyPRPHSRJEVJFGDF-SFHVURJKSA-P
XLogP-0.14
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7324355
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-naphthalen-1-ylacetamide
CID 8721012
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
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 2535329
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2391402
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 8872045
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 7301185
2-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032944
N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720958
(2S)-N-benzyl-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 8721182

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide (CID 8721048) is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide is COc1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H](C)c3ccccc3)CC2)cc1OC.
What is the InChIKey of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is PRPHSRJEVJFGDF-SFHVURJKSA-P. The full InChI is InChI=1S/C23H31N3O3/c1-18(20-7-5-4-6-8-20)24-23(27)17-26-13-11-25(12-14-26)16-19-9-10-21(28-2)22(15-19)29-3/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,24,27)/p+2/t18-/m0/s1.
What are the key properties of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide?
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 399.54 g/mol, XLogP of -0.14, 8 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-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 8721048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).