1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium

C19H24ClN2O+ — CID 6936837

IUPAC1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
SMILESCOc1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1C
InChIInChI=1S/C19H23ClN2O/c1-15-13-16(7-8-19(15)23-2)14-21-9-11-22(12-10-21)18-6-4-3-5-17(18)20/h3-8,13H,9-12,14H2,1-2H3/p+1
InChIKeyLUCCKIRKVAXFOR-UHFFFAOYSA-O
MW331.87 g/mol
LogP2.56
Rot. Bonds4

About 1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium

1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium (PubChem CID 6936837) has the molecular formula C19H24ClN2O+ and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
PubChem CID6936837
Molecular FormulaC19H24ClN2O+
Molecular Weight331.87 g/mol
Exact Mass331.16
IUPAC Name1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
SMILESCOc1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1C
InChIInChI=1S/C19H23ClN2O/c1-15-13-16(7-8-19(15)23-2)14-21-9-11-22(12-10-21)18-6-4-3-5-17(18)20/h3-8,13H,9-12,14H2,1-2H3/p+1
InChIKeyLUCCKIRKVAXFOR-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-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6940003
1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6937389
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate
CID 6983014
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
1-[(3,5-dimethoxyphenyl)methyl]-4-(2-methylphenyl)piperazin-1-ium
CID 6938160
1-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6968377
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-(2-fluorophenyl)-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazin-4-ium
CID 7441126
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7441236
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 8704671

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium (CID 6936837) is 1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium is COc1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1C.
What is the InChIKey of 1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium?
The InChIKey is LUCCKIRKVAXFOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23ClN2O/c1-15-13-16(7-8-19(15)23-2)14-21-9-11-22(12-10-21)18-6-4-3-5-17(18)20/h3-8,13H,9-12,14H2,1-2H3/p+1.
What are the key properties of 1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium?
1-(2-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-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 6936837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).