(5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C16H23BrN2O2 — CID 1326052

IUPAC(5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCc1c(Br)cc(C(=O)N2CCN(CCO)CC2)c(C)c1C
InChIInChI=1S/C16H23BrN2O2/c1-11-12(2)14(10-15(17)13(11)3)16(21)19-6-4-18(5-7-19)8-9-20/h10,20H,4-9H2,1-3H3
InChIKeyHRTSAEKVAYCKBR-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.12
Rot. Bonds3

About (5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

(5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 1326052) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is (5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID1326052
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name(5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCc1c(Br)cc(C(=O)N2CCN(CCO)CC2)c(C)c1C
InChIInChI=1S/C16H23BrN2O2/c1-11-12(2)14(10-15(17)13(11)3)16(21)19-6-4-18(5-7-19)8-9-20/h10,20H,4-9H2,1-3H3
InChIKeyHRTSAEKVAYCKBR-UHFFFAOYSA-N
XLogP2.12
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 1326052) is (5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is Cc1c(Br)cc(C(=O)N2CCN(CCO)CC2)c(C)c1C.
What is the InChIKey of (5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is HRTSAEKVAYCKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-11-12(2)14(10-15(17)13(11)3)16(21)19-6-4-18(5-7-19)8-9-20/h10,20H,4-9H2,1-3H3.
What are the key properties of (5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
(5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 355.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3,4-trimethylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1326052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).