(2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate

C17H15Cl3N2O2 — CID 59825532

IUPAC(2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate
SMILESO=C(Oc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H15Cl3N2O2/c18-13-10-15(20)16(11-14(13)19)24-17(23)22-8-6-21(7-9-22)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
InChIKeyMWOOETYQDIKZHR-UHFFFAOYSA-N
MW385.68 g/mol
LogP4.97
Rot. Bonds2

About (2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate

(2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate (PubChem CID 59825532) has the molecular formula C17H15Cl3N2O2 and a molecular weight of 385.68 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate
PubChem CID59825532
Molecular FormulaC17H15Cl3N2O2
Molecular Weight385.68 g/mol
Exact Mass384.02
IUPAC Name(2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate
SMILESO=C(Oc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H15Cl3N2O2/c18-13-10-15(20)16(11-14(13)19)24-17(23)22-8-6-21(7-9-22)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
InChIKeyMWOOETYQDIKZHR-UHFFFAOYSA-N
XLogP4.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.68
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate?
The IUPAC name of (2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate (CID 59825532) is (2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate.
What is the SMILES notation for (2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate?
The canonical SMILES for (2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate is O=C(Oc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate?
The InChIKey is MWOOETYQDIKZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N2O2/c18-13-10-15(20)16(11-14(13)19)24-17(23)22-8-6-21(7-9-22)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2.
What are the key properties of (2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate?
(2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate has a molecular weight of 385.68 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trichlorophenyl) 4-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 59825532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).