(3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone

C15H20BrClN2O — CID 107990467

IUPAC(3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone
SMILESCCC1CN(C(=O)c2ccc(Cl)c(Br)c2)C(CC)CN1
InChIInChI=1S/C15H20BrClN2O/c1-3-11-9-19(12(4-2)8-18-11)15(20)10-5-6-14(17)13(16)7-10/h5-7,11-12,18H,3-4,8-9H2,1-2H3
InChIKeyAUCTXOJXURWDAC-UHFFFAOYSA-N
MW359.70 g/mol
LogP3.71
Rot. Bonds3

About (3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone

(3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone (PubChem CID 107990467) has the molecular formula C15H20BrClN2O and a molecular weight of 359.70 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone
PubChem CID107990467
Molecular FormulaC15H20BrClN2O
Molecular Weight359.70 g/mol
Exact Mass358.04
IUPAC Name(3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone
SMILESCCC1CN(C(=O)c2ccc(Cl)c(Br)c2)C(CC)CN1
InChIInChI=1S/C15H20BrClN2O/c1-3-11-9-19(12(4-2)8-18-11)15(20)10-5-6-14(17)13(16)7-10/h5-7,11-12,18H,3-4,8-9H2,1-2H3
InChIKeyAUCTXOJXURWDAC-UHFFFAOYSA-N
XLogP3.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone?
The IUPAC name of (3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone (CID 107990467) is (3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone is CCC1CN(C(=O)c2ccc(Cl)c(Br)c2)C(CC)CN1.
What is the InChIKey of (3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone?
The InChIKey is AUCTXOJXURWDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN2O/c1-3-11-9-19(12(4-2)8-18-11)15(20)10-5-6-14(17)13(16)7-10/h5-7,11-12,18H,3-4,8-9H2,1-2H3.
What are the key properties of (3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone?
(3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone has a molecular weight of 359.70 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-(2,5-diethylpiperazin-1-yl)methanone is sourced from PubChem (CID 107990467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).