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

C20H27ClN2O5 — CID 2881528

IUPAC(3-chlorophenyl)-(4-cycloheptylpiperazin-1-yl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCN(C2CCCCCC2)CC1
InChIInChI=1S/C18H25ClN2O.C2H2O4/c19-16-7-5-6-15(14-16)18(22)21-12-10-20(11-13-21)17-8-3-1-2-4-9-17;3-1(4)2(5)6/h5-7,14,17H,1-4,8-13H2;(H,3,4)(H,5,6)
InChIKeyRQSMIBQYVWPMIQ-UHFFFAOYSA-N
MW410.90 g/mol
LogP2.98
Rot. Bonds2

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

(3-chlorophenyl)-(4-cycloheptylpiperazin-1-yl)methanone;oxalic acid (PubChem CID 2881528) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is (3-chlorophenyl)-(4-cycloheptylpiperazin-1-yl)methanone;oxalic acid.

Molecular Properties

Compound Name(3-chlorophenyl)-(4-cycloheptylpiperazin-1-yl)methanone;oxalic acid
PubChem CID2881528
Molecular FormulaC20H27ClN2O5
Molecular Weight410.90 g/mol
Exact Mass410.16
IUPAC Name(3-chlorophenyl)-(4-cycloheptylpiperazin-1-yl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCN(C2CCCCCC2)CC1
InChIInChI=1S/C18H25ClN2O.C2H2O4/c19-16-7-5-6-15(14-16)18(22)21-12-10-20(11-13-21)17-8-3-1-2-4-9-17;3-1(4)2(5)6/h5-7,14,17H,1-4,8-13H2;(H,3,4)(H,5,6)
InChIKeyRQSMIBQYVWPMIQ-UHFFFAOYSA-N
XLogP2.98
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.98
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-cycloheptylpiperazin-1-yl)methanone;oxalic acid?
The IUPAC name of (3-chlorophenyl)-(4-cycloheptylpiperazin-1-yl)methanone;oxalic acid (CID 2881528) is (3-chlorophenyl)-(4-cycloheptylpiperazin-1-yl)methanone;oxalic acid.
What is the SMILES notation for (3-chlorophenyl)-(4-cycloheptylpiperazin-1-yl)methanone;oxalic acid?
The canonical SMILES for (3-chlorophenyl)-(4-cycloheptylpiperazin-1-yl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCN(C2CCCCCC2)CC1.
What is the InChIKey of (3-chlorophenyl)-(4-cycloheptylpiperazin-1-yl)methanone;oxalic acid?
The InChIKey is RQSMIBQYVWPMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O.C2H2O4/c19-16-7-5-6-15(14-16)18(22)21-12-10-20(11-13-21)17-8-3-1-2-4-9-17;3-1(4)2(5)6/h5-7,14,17H,1-4,8-13H2;(H,3,4)(H,5,6).
What are the key properties of (3-chlorophenyl)-(4-cycloheptylpiperazin-1-yl)methanone;oxalic acid?
(3-chlorophenyl)-(4-cycloheptylpiperazin-1-yl)methanone;oxalic acid has a molecular weight of 410.90 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(4-cycloheptylpiperazin-1-yl)methanone;oxalic acid is sourced from PubChem (CID 2881528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).