[5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone

C18H21BrN2O3 — CID 119563369

IUPAC[5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2ccc(COc3cccc(Br)c3)o2)CC1
InChIInChI=1S/C18H21BrN2O3/c1-20-14-7-9-21(10-8-14)18(22)17-6-5-16(24-17)12-23-15-4-2-3-13(19)11-15/h2-6,11,14,20H,7-10,12H2,1H3
InChIKeyAQAWXXRVEOMEPT-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.45
Rot. Bonds5

About [5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone

[5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone (PubChem CID 119563369) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is [5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
PubChem CID119563369
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name[5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2ccc(COc3cccc(Br)c3)o2)CC1
InChIInChI=1S/C18H21BrN2O3/c1-20-14-7-9-21(10-8-14)18(22)17-6-5-16(24-17)12-23-15-4-2-3-13(19)11-15/h2-6,11,14,20H,7-10,12H2,1H3
InChIKeyAQAWXXRVEOMEPT-UHFFFAOYSA-N
XLogP3.45
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55773113
(4-benzylpiperazin-1-yl)-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 46488837
[5-[(3-bromophenoxy)methyl]furan-2-yl]-(2,2-dimethylmorpholin-4-yl)methanone
CID 87001078
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 120658923
[2-(aminomethyl)pyrrolidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119634045
[2-(aminomethyl)piperidin-1-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119469178
(4-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119375154
5-[(3-bromophenoxy)methyl]-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
CID 55777807
4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839784
5-[(3-bromophenoxy)methyl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)furan-2-carboxamide
CID 46489072
(5-bromofuran-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560232
N-(1-amino-2-cyclopropylpropan-2-yl)-5-[(3-bromophenoxy)methyl]furan-2-carboxamide
CID 119575372

Frequently Asked Questions

What is the IUPAC name of [5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of [5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone (CID 119563369) is [5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for [5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone is CNC1CCN(C(=O)c2ccc(COc3cccc(Br)c3)o2)CC1.
What is the InChIKey of [5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone?
The InChIKey is AQAWXXRVEOMEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-20-14-7-9-21(10-8-14)18(22)17-6-5-16(24-17)12-23-15-4-2-3-13(19)11-15/h2-6,11,14,20H,7-10,12H2,1H3.
What are the key properties of [5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone?
[5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone has a molecular weight of 393.28 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 119563369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).