1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride

C23H33ClN2 — CID 52993562

IUPAC1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride
SMILESC=C(C)[C@@H]1CC=C(CN2CCN(C/C=C/c3ccccc3)CC2)CC1.Cl
InChIInChI=1S/C23H32N2.ClH/c1-20(2)23-12-10-22(11-13-23)19-25-17-15-24(16-18-25)14-6-9-21-7-4-3-5-8-21;/h3-10,23H,1,11-19H2,2H3;1H/b9-6+;/t23-;/m1./s1
InChIKeyLSUMDJHTXXEYOH-JVAYRTSESA-N
MW372.98 g/mol
LogP5.04
Rot. Bonds6

About 1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride

1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride (PubChem CID 52993562) has the molecular formula C23H33ClN2 and a molecular weight of 372.98 g/mol. Its IUPAC name is 1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride
PubChem CID52993562
Molecular FormulaC23H33ClN2
Molecular Weight372.98 g/mol
Exact Mass372.23
IUPAC Name1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride
SMILESC=C(C)[C@@H]1CC=C(CN2CCN(C/C=C/c3ccccc3)CC2)CC1.Cl
InChIInChI=1S/C23H32N2.ClH/c1-20(2)23-12-10-22(11-13-23)19-25-17-15-24(16-18-25)14-6-9-21-7-4-3-5-8-21;/h3-10,23H,1,11-19H2,2H3;1H/b9-6+;/t23-;/m1./s1
InChIKeyLSUMDJHTXXEYOH-JVAYRTSESA-N
XLogP5.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.98
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine
CID 782801
(E)-N-iodo-3-phenyl-N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]prop-2-en-1-amine
CID 130380264
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
1-[(2-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377377
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283
1-(4-methylpiperidin-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propane-1,3-dione
CID 108942741
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
1-[(1S,3S)-3-methylcyclopentyl]-4-(3-phenylprop-2-enyl)piperazine
CID 7074526
(2R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol
CID 95322641
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1376911

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride (CID 52993562) is 1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride is C=C(C)[C@@H]1CC=C(CN2CCN(C/C=C/c3ccccc3)CC2)CC1.Cl.
What is the InChIKey of 1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride?
The InChIKey is LSUMDJHTXXEYOH-JVAYRTSESA-N. The full InChI is InChI=1S/C23H32N2.ClH/c1-20(2)23-12-10-22(11-13-23)19-25-17-15-24(16-18-25)14-6-9-21-7-4-3-5-8-21;/h3-10,23H,1,11-19H2,2H3;1H/b9-6+;/t23-;/m1./s1.
What are the key properties of 1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride?
1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride has a molecular weight of 372.98 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-phenylprop-2-enyl]-4-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperazine;hydrochloride is sourced from PubChem (CID 52993562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).