1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid

C21H23ClN2O5 — CID 2880185

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESO=C(Cc1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H21ClN2O.C2H2O4/c20-18-8-6-17(7-9-18)15-21-10-12-22(13-11-21)19(23)14-16-4-2-1-3-5-16;3-1(4)2(5)6/h1-9H,10-15H2;(H,3,4)(H,5,6)
InChIKeyFNMNIWDMDYQDIX-UHFFFAOYSA-N
MW418.88 g/mol
LogP2.38
Rot. Bonds4

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid (PubChem CID 2880185) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
PubChem CID2880185
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESO=C(Cc1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H21ClN2O.C2H2O4/c20-18-8-6-17(7-9-18)15-21-10-12-22(13-11-21)19(23)14-16-4-2-1-3-5-16;3-1(4)2(5)6/h1-9H,10-15H2;(H,3,4)(H,5,6)
InChIKeyFNMNIWDMDYQDIX-UHFFFAOYSA-N
XLogP2.38
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid (CID 2880185) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid is O=C(Cc1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The InChIKey is FNMNIWDMDYQDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O.C2H2O4/c20-18-8-6-17(7-9-18)15-21-10-12-22(13-11-21)19(23)14-16-4-2-1-3-5-16;3-1(4)2(5)6/h1-9H,10-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid has a molecular weight of 418.88 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid is sourced from PubChem (CID 2880185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).