(3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid

C19H25ClN2O5 — CID 23724454

IUPAC(3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C17H23ClN2O.C2H2O4/c18-15-6-4-5-14(13-15)17(21)20-11-9-19(10-12-20)16-7-2-1-3-8-16;3-1(4)2(5)6/h4-6,13,16H,1-3,7-12H2;(H,3,4)(H,5,6)
InChIKeyAYVVEBVOJNLUIB-UHFFFAOYSA-N
MW396.87 g/mol
LogP2.59
Rot. Bonds2

About (3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid

(3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid (PubChem CID 23724454) has the molecular formula C19H25ClN2O5 and a molecular weight of 396.87 g/mol. Its IUPAC name is (3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid.

Molecular Properties

Compound Name(3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid
PubChem CID23724454
Molecular FormulaC19H25ClN2O5
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Name(3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C17H23ClN2O.C2H2O4/c18-15-6-4-5-14(13-15)17(21)20-11-9-19(10-12-20)16-7-2-1-3-8-16;3-1(4)2(5)6/h4-6,13,16H,1-3,7-12H2;(H,3,4)(H,5,6)
InChIKeyAYVVEBVOJNLUIB-UHFFFAOYSA-N
XLogP2.59
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 52.59
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 (3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid?
The IUPAC name of (3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid (CID 23724454) is (3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid.
What is the SMILES notation for (3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid?
The canonical SMILES for (3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of (3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid?
The InChIKey is AYVVEBVOJNLUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O.C2H2O4/c18-15-6-4-5-14(13-15)17(21)20-11-9-19(10-12-20)16-7-2-1-3-8-16;3-1(4)2(5)6/h4-6,13,16H,1-3,7-12H2;(H,3,4)(H,5,6).
What are the key properties of (3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid?
(3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid has a molecular weight of 396.87 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(4-cyclohexylpiperazin-1-yl)methanone;oxalic acid is sourced from PubChem (CID 23724454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).