N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

C26H30N3O+ — CID 8688802

IUPACN,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H29N3O/c30-26(22-27-16-18-28(19-17-27)25-14-8-3-9-15-25)29(20-23-10-4-1-5-11-23)21-24-12-6-2-7-13-24/h1-15H,16-22H2/p+1
InChIKeyKTXOYMVDXMEZAC-UHFFFAOYSA-O
MW400.55 g/mol
LogP2.62
Rot. Bonds7

About N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8688802) has the molecular formula C26H30N3O+ and a molecular weight of 400.55 g/mol. Its IUPAC name is N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
PubChem CID8688802
Molecular FormulaC26H30N3O+
Molecular Weight400.55 g/mol
Exact Mass400.24
IUPAC NameN,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H29N3O/c30-26(22-27-16-18-28(19-17-27)25-14-8-3-9-15-25)29(20-23-10-4-1-5-11-23)21-24-12-6-2-7-13-24/h1-15H,16-22H2/p+1
InChIKeyKTXOYMVDXMEZAC-UHFFFAOYSA-O
XLogP2.62
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide
CID 8591672
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide
CID 8692384
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688370
N-benzyl-N-methyl-2-pyrrolidin-1-ium-1-ylacetamide
CID 2112597
1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium
CID 6942886
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2089000
N-benzyl-N-ethyl-3-(4-phenylpiperazin-1-yl)propanamide
CID 109022884
N-(2-benzylsulfanylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 9027350
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688394
2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917294
N-(2,6-diethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6985943
N-benzyl-N-methyl-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 6600908

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (CID 8688802) is N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCN(c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is KTXOYMVDXMEZAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N3O/c30-26(22-27-16-18-28(19-17-27)25-14-8-3-9-15-25)29(20-23-10-4-1-5-11-23)21-24-12-6-2-7-13-24/h1-15H,16-22H2/p+1.
What are the key properties of N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 400.55 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8688802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).