1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium

C15H23N2+ — CID 6942886

IUPAC1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium
SMILESC/C=C(\C)C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H22N2/c1-3-14(2)13-16-9-11-17(12-10-16)15-7-5-4-6-8-15/h3-8H,9-13H2,1-2H3/p+1/b14-3+
InChIKeyOTIKVFFRQRTXKP-LZWSPWQCSA-O
MW231.36 g/mol
LogP1.36
Rot. Bonds3

About 1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium

1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium (PubChem CID 6942886) has the molecular formula C15H23N2+ and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium
PubChem CID6942886
Molecular FormulaC15H23N2+
Molecular Weight231.36 g/mol
Exact Mass231.19
IUPAC Name1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium
SMILESC/C=C(\C)C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C15H22N2/c1-3-14(2)13-16-9-11-17(12-10-16)15-7-5-4-6-8-15/h3-8H,9-13H2,1-2H3/p+1/b14-3+
InChIKeyOTIKVFFRQRTXKP-LZWSPWQCSA-O
XLogP1.36
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazin-1-ium
CID 6942733
N-(2,6-diethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6985943
1-methanidyl-4-phenylpiperazin-1-ium
CID 20723217
N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688802
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
1-(4-chlorophenyl)-4-[(E)-2-chloro-3-phenylprop-2-enyl]piperazin-4-ium
CID 2055582
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8591746
N-(2,3-dimethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2060925
N-(4-fluorophenyl)-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 2697479
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6974857
N-[(1S)-1-phenylbutyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 9345025
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8591644

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium?
The IUPAC name of 1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium (CID 6942886) is 1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium.
What is the SMILES notation for 1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium?
The canonical SMILES for 1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium is C/C=C(\C)C[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium?
The InChIKey is OTIKVFFRQRTXKP-LZWSPWQCSA-O. The full InChI is InChI=1S/C15H22N2/c1-3-14(2)13-16-9-11-17(12-10-16)15-7-5-4-6-8-15/h3-8H,9-13H2,1-2H3/p+1/b14-3+.
What are the key properties of 1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium?
1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium has a molecular weight of 231.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methylbut-2-enyl]-4-phenylpiperazin-1-ium is sourced from PubChem (CID 6942886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).