[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C22H22BrN3O3 — CID 19572656

IUPAC[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(COc2ccc(Br)cc2)o1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H22BrN3O3/c23-18-3-5-19(6-4-18)28-16-20-7-8-21(29-20)22(27)26-12-10-25(11-13-26)15-17-2-1-9-24-14-17/h1-9,14H,10-13,15-16H2
InChIKeyUOKJYWZYXONHEP-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.97
Rot. Bonds6

About [5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 19572656) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is [5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID19572656
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(COc2ccc(Br)cc2)o1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H22BrN3O3/c23-18-3-5-19(6-4-18)28-16-20-7-8-21(29-20)22(27)26-12-10-25(11-13-26)15-17-2-1-9-24-14-17/h1-9,14H,10-13,15-16H2
InChIKeyUOKJYWZYXONHEP-UHFFFAOYSA-N
XLogP3.97
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325456
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]methanone
CID 19572723
[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572611
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294871
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325645
(4-benzylpiperazin-1-yl)-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 46488837
[5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 118783397
(4-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119375154
1-[4-[[5-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19323198
[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572443
5-[(4-bromophenoxy)methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]furan-2-carboxamide
CID 154857551
[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19329723

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 19572656) is [5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccc(COc2ccc(Br)cc2)o1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of [5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is UOKJYWZYXONHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c23-18-3-5-19(6-4-18)28-16-20-7-8-21(29-20)22(27)26-12-10-25(11-13-26)15-17-2-1-9-24-14-17/h1-9,14H,10-13,15-16H2.
What are the key properties of [5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 456.34 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 19572656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).