(2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride

C20H24BrClN2O3 — CID 123132402

IUPAC(2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccccc1Br)N1CCN(CC(O)COc2ccccc2)CC1
InChIInChI=1S/C20H23BrN2O3.ClH/c21-19-9-5-4-8-18(19)20(25)23-12-10-22(11-13-23)14-16(24)15-26-17-6-2-1-3-7-17;/h1-9,16,24H,10-15H2;1H
InChIKeyBPOPULVBYKKQKM-UHFFFAOYSA-N
MW455.78 g/mol
LogP3.07
Rot. Bonds6

About (2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride

(2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 123132402) has the molecular formula C20H24BrClN2O3 and a molecular weight of 455.78 g/mol. Its IUPAC name is (2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID123132402
Molecular FormulaC20H24BrClN2O3
Molecular Weight455.78 g/mol
Exact Mass454.07
IUPAC Name(2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccccc1Br)N1CCN(CC(O)COc2ccccc2)CC1
InChIInChI=1S/C20H23BrN2O3.ClH/c21-19-9-5-4-8-18(19)20(25)23-12-10-22(11-13-23)14-16(24)15-26-17-6-2-1-3-7-17;/h1-9,16,24H,10-15H2;1H
InChIKeyBPOPULVBYKKQKM-UHFFFAOYSA-N
XLogP3.07
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.78
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromophenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779831
[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1119141
2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetic acid
CID 119135376
hydron;1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-phenoxyethanone;chloride
CID 649806
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 120704605
[4-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 31591068
(3-aminophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone
CID 119881234
[4-[3-(3-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone;hydrochloride
CID 126476891
[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 71930814
[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3671492
1-[4-(2-hydroxy-3-phenoxypropyl)-1,4-diazepan-1-yl]propan-1-one
CID 110899785
cyclopentyl-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]methanone
CID 95934856

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride (CID 123132402) is (2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride is Cl.O=C(c1ccccc1Br)N1CCN(CC(O)COc2ccccc2)CC1.
What is the InChIKey of (2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is BPOPULVBYKKQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3.ClH/c21-19-9-5-4-8-18(19)20(25)23-12-10-22(11-13-23)14-16(24)15-26-17-6-2-1-3-7-17;/h1-9,16,24H,10-15H2;1H.
What are the key properties of (2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride?
(2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 455.78 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 123132402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).