(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride

C21H25ClN2O — CID 18531800

IUPAC(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
SMILESCc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1.[Cl-]
InChIInChI=1S/C21H24N2O.ClH/c1-18-9-11-20(12-10-18)21(24)23-16-14-22(15-17-23)13-5-8-19-6-3-2-4-7-19;/h2-12H,13-17H2,1H3;1H/b8-5+;
InChIKeyLGMKYSLQKDAAOF-HAAWTFQLSA-N
MW356.90 g/mol
LogP-0.95
Rot. Bonds4

About (4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride

(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride (PubChem CID 18531800) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is (4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride.

Molecular Properties

Compound Name(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
PubChem CID18531800
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
SMILESCc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1.[Cl-]
InChIInChI=1S/C21H24N2O.ClH/c1-18-9-11-20(12-10-18)21(24)23-16-14-22(15-17-23)13-5-8-19-6-3-2-4-7-19;/h2-12H,13-17H2,1H3;1H/b8-5+;
InChIKeyLGMKYSLQKDAAOF-HAAWTFQLSA-N
XLogP-0.95
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
CID 2095198
(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
CID 3562868
(2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one
CID 9181538
N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride
CID 71965160
(2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one
CID 7372101
3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 4744598
N-cyclohexyl-4-(3-phenylprop-2-enyl)piperazin-4-ium-1-carboxamide
CID 3564830
(1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
CID 7248366
4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one
CID 91943403
[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
CID 7350051
(3,5-dimethylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4649458
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride?
The IUPAC name of (4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride (CID 18531800) is (4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride.
What is the SMILES notation for (4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride?
The canonical SMILES for (4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride is Cc1ccc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1.[Cl-].
What is the InChIKey of (4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride?
The InChIKey is LGMKYSLQKDAAOF-HAAWTFQLSA-N. The full InChI is InChI=1S/C21H24N2O.ClH/c1-18-9-11-20(12-10-18)21(24)23-16-14-22(15-17-23)13-5-8-19-6-3-2-4-7-19;/h2-12H,13-17H2,1H3;1H/b8-5+;.
What are the key properties of (4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride?
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride has a molecular weight of 356.90 g/mol, XLogP of -0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride is sourced from PubChem (CID 18531800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).