[5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone

C17H19BrN2O3 — CID 119472053

IUPAC[5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C17H19BrN2O3/c1-12-10-19-8-9-20(12)17(21)16-7-6-15(23-16)11-22-14-4-2-13(18)3-5-14/h2-7,12,19H,8-11H2,1H3
InChIKeyYEXJFTRETTUPFD-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.06
Rot. Bonds4

About [5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone

[5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone (PubChem CID 119472053) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is [5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone
PubChem CID119472053
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name[5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C17H19BrN2O3/c1-12-10-19-8-9-20(12)17(21)16-7-6-15(23-16)11-22-14-4-2-13(18)3-5-14/h2-7,12,19H,8-11H2,1H3
InChIKeyYEXJFTRETTUPFD-UHFFFAOYSA-N
XLogP3.06
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone
CID 119416732
(5-methylfuran-2-yl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704923
1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356795
5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one
CID 119470273
5-[(4-bromophenoxy)methyl]-N-(3-methylpiperidin-4-yl)furan-2-carboxamide;hydrochloride
CID 120557308
(4-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119375154
[(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119411658
(3-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119379806
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 120805733
4-[[5-[(2R,5S)-2,5-dimethylmorpholine-4-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 95281119
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325456
[4-(cyclopropylmethoxy)phenyl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471413

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone (CID 119472053) is [5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone is CC1CNCCN1C(=O)c1ccc(COc2ccc(Br)cc2)o1.
What is the InChIKey of [5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone?
The InChIKey is YEXJFTRETTUPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c1-12-10-19-8-9-20(12)17(21)16-7-6-15(23-16)11-22-14-4-2-13(18)3-5-14/h2-7,12,19H,8-11H2,1H3.
What are the key properties of [5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone?
[5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone has a molecular weight of 379.25 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromophenoxy)methyl]furan-2-yl]-(2-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119472053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).