1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid

C17H21ClN2O5 — CID 2961503

IUPAC1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(CC#CCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H19ClN2O.C2H2O4/c1-17-9-11-18(12-10-17)8-2-3-13-19-15-6-4-14(16)5-7-15;3-1(4)2(5)6/h4-7H,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyVEGDHWCUMFUTOP-UHFFFAOYSA-N
MW368.82 g/mol
LogP1.13
Rot. Bonds3

About 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid

1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid (PubChem CID 2961503) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid
PubChem CID2961503
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Name1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(CC#CCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H19ClN2O.C2H2O4/c1-17-9-11-18(12-10-17)8-2-3-13-19-15-6-4-14(16)5-7-15;3-1(4)2(5)6/h4-7H,8-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyVEGDHWCUMFUTOP-UHFFFAOYSA-N
XLogP1.13
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid?
The IUPAC name of 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid (CID 2961503) is 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid?
The canonical SMILES for 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid is CN1CCN(CC#CCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid?
The InChIKey is VEGDHWCUMFUTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O.C2H2O4/c1-17-9-11-18(12-10-17)8-2-3-13-19-15-6-4-14(16)5-7-15;3-1(4)2(5)6/h4-7H,8-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid?
1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid has a molecular weight of 368.82 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)but-2-ynyl]-4-methylpiperazine;oxalic acid is sourced from PubChem (CID 2961503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).