1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate

C19H19BrCl2N2O2 — CID 68940257

IUPAC1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
SMILESCC(Cl)OC(=O)N1CCN(c2ccc(Cl)cc2)CC1c1ccc(Br)cc1
InChIInChI=1S/C19H19BrCl2N2O2/c1-13(21)26-19(25)24-11-10-23(17-8-6-16(22)7-9-17)12-18(24)14-2-4-15(20)5-3-14/h2-9,13,18H,10-12H2,1H3
InChIKeyZMJWEXDNNJHCCA-UHFFFAOYSA-N
MW458.18 g/mol
LogP5.69
Rot. Bonds3

About 1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate

1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate (PubChem CID 68940257) has the molecular formula C19H19BrCl2N2O2 and a molecular weight of 458.18 g/mol. Its IUPAC name is 1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
PubChem CID68940257
Molecular FormulaC19H19BrCl2N2O2
Molecular Weight458.18 g/mol
Exact Mass456.00
IUPAC Name1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate
SMILESCC(Cl)OC(=O)N1CCN(c2ccc(Cl)cc2)CC1c1ccc(Br)cc1
InChIInChI=1S/C19H19BrCl2N2O2/c1-13(21)26-19(25)24-11-10-23(17-8-6-16(22)7-9-17)12-18(24)14-2-4-15(20)5-3-14/h2-9,13,18H,10-12H2,1H3
InChIKeyZMJWEXDNNJHCCA-UHFFFAOYSA-N
XLogP5.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.18
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate?
The IUPAC name of 1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate (CID 68940257) is 1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for 1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate?
The canonical SMILES for 1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate is CC(Cl)OC(=O)N1CCN(c2ccc(Cl)cc2)CC1c1ccc(Br)cc1.
What is the InChIKey of 1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate?
The InChIKey is ZMJWEXDNNJHCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrCl2N2O2/c1-13(21)26-19(25)24-11-10-23(17-8-6-16(22)7-9-17)12-18(24)14-2-4-15(20)5-3-14/h2-9,13,18H,10-12H2,1H3.
What are the key properties of 1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate?
1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate has a molecular weight of 458.18 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 2-(4-bromophenyl)-4-(4-chlorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 68940257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).