2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol

C21H26ClN2O2+ — CID 2573931

IUPAC2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol
SMILESC=CCc1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(O)c(OC)c1
InChIInChI=1S/C21H25ClN2O2/c1-3-5-16-12-17(21(25)20(13-16)26-2)15-23-8-10-24(11-9-23)19-7-4-6-18(22)14-19/h3-4,6-7,12-14,25H,1,5,8-11,15H2,2H3/p+1
InChIKeySCMCPARLYGLGKZ-UHFFFAOYSA-O
MW373.90 g/mol
LogP2.69
Rot. Bonds6

About 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol (PubChem CID 2573931) has the molecular formula C21H26ClN2O2+ and a molecular weight of 373.90 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol
PubChem CID2573931
Molecular FormulaC21H26ClN2O2+
Molecular Weight373.90 g/mol
Exact Mass373.17
IUPAC Name2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol
SMILESC=CCc1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(O)c(OC)c1
InChIInChI=1S/C21H25ClN2O2/c1-3-5-16-12-17(21(25)20(13-16)26-2)15-23-8-10-24(11-9-23)19-7-4-6-18(22)14-19/h3-4,6-7,12-14,25H,1,5,8-11,15H2,2H3/p+1
InChIKeySCMCPARLYGLGKZ-UHFFFAOYSA-O
XLogP2.69
TPSA37.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.90
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8530457
1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6937389
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1377032
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 7110245
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol
CID 1376971
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
2-methoxy-6-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-4-prop-2-enylphenol
CID 25342863
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7087792
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1108344
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178461
bis(2-hydroxy-3-methoxy-5-prop-2-enylbenzoic acid);zinc
CID 175804048

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol?
The IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol (CID 2573931) is 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol?
The canonical SMILES for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol is C=CCc1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(O)c(OC)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol?
The InChIKey is SCMCPARLYGLGKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25ClN2O2/c1-3-5-16-12-17(21(25)20(13-16)26-2)15-23-8-10-24(11-9-23)19-7-4-6-18(22)14-19/h3-4,6-7,12-14,25H,1,5,8-11,15H2,2H3/p+1.
What are the key properties of 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol?
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol has a molecular weight of 373.90 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol is sourced from PubChem (CID 2573931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).