1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium

C19H24ClN2O+ — CID 6937389

IUPAC1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
SMILESCOc1ccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIInChI=1S/C19H23ClN2O/c1-15-12-16(6-7-19(15)23-2)14-21-8-10-22(11-9-21)18-5-3-4-17(20)13-18/h3-7,12-13H,8-11,14H2,1-2H3/p+1
InChIKeyZQXRQPTYOWAKSV-UHFFFAOYSA-O
MW331.87 g/mol
LogP2.56
Rot. Bonds4

About 1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium

1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium (PubChem CID 6937389) has the molecular formula C19H24ClN2O+ and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
PubChem CID6937389
Molecular FormulaC19H24ClN2O+
Molecular Weight331.87 g/mol
Exact Mass331.16
IUPAC Name1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
SMILESCOc1ccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIInChI=1S/C19H23ClN2O/c1-15-12-16(6-7-19(15)23-2)14-21-8-10-22(11-9-21)18-5-3-4-17(20)13-18/h3-7,12-13H,8-11,14H2,1-2H3/p+1
InChIKeyZQXRQPTYOWAKSV-UHFFFAOYSA-O
XLogP2.56
TPSA16.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6936837
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
1-[3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8530457
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6940003
1-[(3-chlorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4754999
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol
CID 2573931
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-phenylpiperazin-1-ium
CID 7440782
1-(3-chloro-4-methoxyphenyl)-4-(3-chlorophenyl)piperazine
CID 110452715
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178461

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium (CID 6937389) is 1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium is COc1ccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1C.
What is the InChIKey of 1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium?
The InChIKey is ZQXRQPTYOWAKSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23ClN2O/c1-15-12-16(6-7-19(15)23-2)14-21-8-10-22(11-9-21)18-5-3-4-17(20)13-18/h3-7,12-13H,8-11,14H2,1-2H3/p+1.
What are the key properties of 1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium?
1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium has a molecular weight of 331.87 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 6937389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).