N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

C23H39N4O2+3 — CID 8621696

IUPACN-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)(CNC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)[NH+]1CCOCC1
InChIInChI=1S/C23H36N4O2/c1-23(2,27-15-17-29-18-16-27)20-24-22(28)19-26-13-11-25(12-14-26)10-6-9-21-7-4-3-5-8-21/h3-9H,10-20H2,1-2H3,(H,24,28)/p+3/b9-6+
InChIKeyVAQHQAFAARIUIS-RMKNXTFCSA-Q
MW403.59 g/mol
LogP-2.71
Rot. Bonds8

About N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide

N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8621696) has the molecular formula C23H39N4O2+3 and a molecular weight of 403.59 g/mol. Its IUPAC name is N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8621696
Molecular FormulaC23H39N4O2+3
Molecular Weight403.59 g/mol
Exact Mass403.31
IUPAC NameN-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)(CNC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)[NH+]1CCOCC1
InChIInChI=1S/C23H36N4O2/c1-23(2,27-15-17-29-18-16-27)20-24-22(28)19-26-13-11-25(12-14-26)10-6-9-21-7-4-3-5-8-21/h3-9H,10-20H2,1-2H3,(H,24,28)/p+3/b9-6+
InChIKeyVAQHQAFAARIUIS-RMKNXTFCSA-Q
XLogP-2.71
TPSA51.65 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 5-2.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-methylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545325
2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8544729
(2R)-N-ethyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]propanamide
CID 8621880
N-[(4-chlorophenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 2608362
2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9035713
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide
CID 8972278
N-(2-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 6263004
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 11929378
N-(3-ethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545164
N-methyl-N-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544773
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544764
N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621819

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide (CID 8621696) is N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is CC(C)(CNC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)[NH+]1CCOCC1.
What is the InChIKey of N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is VAQHQAFAARIUIS-RMKNXTFCSA-Q. The full InChI is InChI=1S/C23H36N4O2/c1-23(2,27-15-17-29-18-16-27)20-24-22(28)19-26-13-11-25(12-14-26)10-6-9-21-7-4-3-5-8-21/h3-9H,10-20H2,1-2H3,(H,24,28)/p+3/b9-6+.
What are the key properties of N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide?
N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 403.59 g/mol, XLogP of -2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8621696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).