[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride

C19H23ClN2O2 — CID 18531540

IUPAC[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride
SMILESCOc1ccc([NH+]2CCN(C(=O)c3cccc(C)c3)CC2)cc1.[Cl-]
InChIInChI=1S/C19H22N2O2.ClH/c1-15-4-3-5-16(14-15)19(22)21-12-10-20(11-13-21)17-6-8-18(23-2)9-7-17;/h3-9,14H,10-13H2,1-2H3;1H
InChIKeyIYVIUFBXGNIRPH-UHFFFAOYSA-N
MW346.86 g/mol
LogP-1.32
Rot. Bonds3

About [4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride

[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride (PubChem CID 18531540) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride
PubChem CID18531540
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride
SMILESCOc1ccc([NH+]2CCN(C(=O)c3cccc(C)c3)CC2)cc1.[Cl-]
InChIInChI=1S/C19H22N2O2.ClH/c1-15-4-3-5-16(14-15)19(22)21-12-10-20(11-13-21)17-6-8-18(23-2)9-7-17;/h3-9,14H,10-13H2,1-2H3;1H
InChIKeyIYVIUFBXGNIRPH-UHFFFAOYSA-N
XLogP-1.32
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(2-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride
CID 18530108
(4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone
CID 4073094
[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone
CID 4224391
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393
(4-methoxyphenyl)-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]methanone
CID 46666074
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 6968803
[(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 124822421
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride (CID 18531540) is [4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride is COc1ccc([NH+]2CCN(C(=O)c3cccc(C)c3)CC2)cc1.[Cl-].
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride?
The InChIKey is IYVIUFBXGNIRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.ClH/c1-15-4-3-5-16(14-15)19(22)21-12-10-20(11-13-21)17-6-8-18(23-2)9-7-17;/h3-9,14H,10-13H2,1-2H3;1H.
What are the key properties of [4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride?
[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride has a molecular weight of 346.86 g/mol, XLogP of -1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-4-ium-1-yl]-(3-methylphenyl)methanone chloride is sourced from PubChem (CID 18531540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).