(4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone

C15H24BrN3O2 — CID 63656389

IUPAC(4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
SMILESCCn1cc(Br)cc1C(=O)N1CCN(CC(C)(C)O)CC1
InChIInChI=1S/C15H24BrN3O2/c1-4-18-10-12(16)9-13(18)14(20)19-7-5-17(6-8-19)11-15(2,3)21/h9-10,21H,4-8,11H2,1-3H3
InChIKeyNIYLJSUSBQYKDD-UHFFFAOYSA-N
MW358.28 g/mol
LogP1.80
Rot. Bonds4

About (4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone

(4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 63656389) has the molecular formula C15H24BrN3O2 and a molecular weight of 358.28 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
PubChem CID63656389
Molecular FormulaC15H24BrN3O2
Molecular Weight358.28 g/mol
Exact Mass357.11
IUPAC Name(4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
SMILESCCn1cc(Br)cc1C(=O)N1CCN(CC(C)(C)O)CC1
InChIInChI=1S/C15H24BrN3O2/c1-4-18-10-12(16)9-13(18)14(20)19-7-5-17(6-8-19)11-15(2,3)21/h9-10,21H,4-8,11H2,1-3H3
InChIKeyNIYLJSUSBQYKDD-UHFFFAOYSA-N
XLogP1.80
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone (CID 63656389) is (4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone is CCn1cc(Br)cc1C(=O)N1CCN(CC(C)(C)O)CC1.
What is the InChIKey of (4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is NIYLJSUSBQYKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O2/c1-4-18-10-12(16)9-13(18)14(20)19-7-5-17(6-8-19)11-15(2,3)21/h9-10,21H,4-8,11H2,1-3H3.
What are the key properties of (4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?
(4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 358.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 63656389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).