3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one

C19H22BrN3O2 — CID 134045003

IUPAC3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCOc1cccc(Br)c1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C19H22BrN3O2/c20-17-4-1-5-18(13-17)25-12-6-19(24)23-10-8-22(9-11-23)15-16-3-2-7-21-14-16/h1-5,7,13-14H,6,8-12,15H2
InChIKeyPUBVQJJGGANKCZ-UHFFFAOYSA-N
MW404.31 g/mol
LogP2.96
Rot. Bonds6

About 3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one

3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 134045003) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID134045003
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Name3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCOc1cccc(Br)c1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C19H22BrN3O2/c20-17-4-1-5-18(13-17)25-12-6-19(24)23-10-8-22(9-11-23)15-16-3-2-7-21-14-16/h1-5,7,13-14H,6,8-12,15H2
InChIKeyPUBVQJJGGANKCZ-UHFFFAOYSA-N
XLogP2.96
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
4-(3-bromophenoxy)-1-pyridin-3-ylbutan-2-one
CID 55086755
3-(3-bromophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 51155626
1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347595
3-(3,5-dimethoxyphenyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 134033185
4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 112760030
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 86923266
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
4-bromo-N-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]benzamide
CID 112807670
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78806232

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one (CID 134045003) is 3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one is O=C(CCOc1cccc(Br)c1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is PUBVQJJGGANKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c20-17-4-1-5-18(13-17)25-12-6-19(24)23-10-8-22(9-11-23)15-16-3-2-7-21-14-16/h1-5,7,13-14H,6,8-12,15H2.
What are the key properties of 3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one?
3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 404.31 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 134045003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).