1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid

C22H25ClN2O8 — CID 160873696

IUPAC1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid
SMILESCc1cccc(N2CCN(C(Cl)c3ccccc3)CC2)c1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C18H21ClN2.2C2H2O4/c1-15-6-5-9-17(14-15)20-10-12-21(13-11-20)18(19)16-7-3-2-4-8-16;2*3-1(4)2(5)6/h2-9,14,18H,10-13H2,1H3;2*(H,3,4)(H,5,6)
InChIKeySMCFZPXDRFDLPS-UHFFFAOYSA-N
MW480.90 g/mol
LogP2.37
Rot. Bonds3

About 1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid

1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid (PubChem CID 160873696) has the molecular formula C22H25ClN2O8 and a molecular weight of 480.90 g/mol. Its IUPAC name is 1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid
PubChem CID160873696
Molecular FormulaC22H25ClN2O8
Molecular Weight480.90 g/mol
Exact Mass480.13
IUPAC Name1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid
SMILESCc1cccc(N2CCN(C(Cl)c3ccccc3)CC2)c1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C18H21ClN2.2C2H2O4/c1-15-6-5-9-17(14-15)20-10-12-21(13-11-20)18(19)16-7-3-2-4-8-16;2*3-1(4)2(5)6/h2-9,14,18H,10-13H2,1H3;2*(H,3,4)(H,5,6)
InChIKeySMCFZPXDRFDLPS-UHFFFAOYSA-N
XLogP2.37
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
CID 20993320
methane;2-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 160837430
2-[4-(3-methylphenyl)piperazin-1-yl]-1-morpholin-4-yl-2-phenylethanone
CID 18124629
3-[4-(3-methylphenyl)piperazin-1-yl]pentanoic acid
CID 63069110
N-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 55471163
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
3-methoxy-2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
CID 103224480
3-amino-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119837563
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide
CID 108962129
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid?
The IUPAC name of 1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid (CID 160873696) is 1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid?
The canonical SMILES for 1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid is Cc1cccc(N2CCN(C(Cl)c3ccccc3)CC2)c1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of 1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid?
The InChIKey is SMCFZPXDRFDLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2.2C2H2O4/c1-15-6-5-9-17(14-15)20-10-12-21(13-11-20)18(19)16-7-3-2-4-8-16;2*3-1(4)2(5)6/h2-9,14,18H,10-13H2,1H3;2*(H,3,4)(H,5,6).
What are the key properties of 1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid?
1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid has a molecular weight of 480.90 g/mol, XLogP of 2.37, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid is sourced from PubChem (CID 160873696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).