(2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

C23H31N3O+2 — CID 8621692

IUPAC(2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCN(C)C(=O)[C@H](c1ccccc1)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H29N3O/c1-24(2)23(27)22(21-13-7-4-8-14-21)26-18-16-25(17-19-26)15-9-12-20-10-5-3-6-11-20/h3-14,22H,15-19H2,1-2H3/p+2/b12-9+/t22-/m0/s1
InChIKeyJKXIDYQXPZPMQG-FQTAANOTSA-P
MW365.52 g/mol
LogP0.31
Rot. Bonds6

About (2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

(2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8621692) has the molecular formula C23H31N3O+2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8621692
Molecular FormulaC23H31N3O+2
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name(2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCN(C)C(=O)[C@H](c1ccccc1)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H29N3O/c1-24(2)23(27)22(21-13-7-4-8-14-21)26-18-16-25(17-19-26)15-9-12-20-10-5-3-6-11-20/h3-14,22H,15-19H2,1-2H3/p+2/b12-9+/t22-/m0/s1
InChIKeyJKXIDYQXPZPMQG-FQTAANOTSA-P
XLogP0.31
TPSA29.19 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide with MolForge

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Related Compounds

(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 9262311
(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9402103
N-methyl-N-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544773
(2R)-N-[(2R)-2-phenylbutyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 8549367
2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8544729
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 8872045
(2S)-N-(2,5-dimethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanamide
CID 9459572
(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide
CID 8597219
N-(2-methylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545325
1-[(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propanoyl]imidazolidin-2-one
CID 8621915
bis(1-[bis(4-fluorophenyl)methyl]-4-[(Z)-3-phenylprop-2-enyl]piperazine-1,4-diium);tetrachloride;hydrate
CID 139086680
(2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one
CID 7735287

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of (2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (CID 8621692) is (2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for (2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for (2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is CN(C)C(=O)[C@H](c1ccccc1)[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1.
What is the InChIKey of (2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is JKXIDYQXPZPMQG-FQTAANOTSA-P. The full InChI is InChI=1S/C23H29N3O/c1-24(2)23(27)22(21-13-7-4-8-14-21)26-18-16-25(17-19-26)15-9-12-20-10-5-3-6-11-20/h3-14,22H,15-19H2,1-2H3/p+2/b12-9+/t22-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
(2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 365.52 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8621692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).