2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide

C21H26BrN3O3 — CID 46512603

IUPAC2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCN(CC(O)COc2ccc(Br)cc2)CC1)Nc1ccccc1
InChIInChI=1S/C21H26BrN3O3/c22-17-6-8-20(9-7-17)28-16-19(26)14-24-10-12-25(13-11-24)15-21(27)23-18-4-2-1-3-5-18/h1-9,19,26H,10-16H2,(H,23,27)
InChIKeyREGWEBKWVKNDTP-UHFFFAOYSA-N
MW448.36 g/mol
LogP2.45
Rot. Bonds8

About 2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide

2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide (PubChem CID 46512603) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is 2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide
PubChem CID46512603
Molecular FormulaC21H26BrN3O3
Molecular Weight448.36 g/mol
Exact Mass447.12
IUPAC Name2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCN(CC(O)COc2ccc(Br)cc2)CC1)Nc1ccccc1
InChIInChI=1S/C21H26BrN3O3/c22-17-6-8-20(9-7-17)28-16-19(26)14-24-10-12-25(13-11-24)15-21(27)23-18-4-2-1-3-5-18/h1-9,19,26H,10-16H2,(H,23,27)
InChIKeyREGWEBKWVKNDTP-UHFFFAOYSA-N
XLogP2.45
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-[4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide
CID 54170268
3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-N-phenylpropanamide
CID 56976603
2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetic acid
CID 119135376
N-benzyl-2-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]acetamide
CID 24596406
1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53352692
N-(2-cyanoethyl)-2-[4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-1-yl]acetamide
CID 95324373
1-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-3-phenylurea
CID 86831832
(2S)-1-(4-bromophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 735568
2-[4-[(2S)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39951217
(2R)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1311309
(2S)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1315226
2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide
CID 22591615

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide (CID 46512603) is 2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide is O=C(CN1CCN(CC(O)COc2ccc(Br)cc2)CC1)Nc1ccccc1.
What is the InChIKey of 2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide?
The InChIKey is REGWEBKWVKNDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O3/c22-17-6-8-20(9-7-17)28-16-19(26)14-24-10-12-25(13-11-24)15-21(27)23-18-4-2-1-3-5-18/h1-9,19,26H,10-16H2,(H,23,27).
What are the key properties of 2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide?
2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide has a molecular weight of 448.36 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-bromophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 46512603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).