[5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone

C18H21BrN2O2 — CID 100804650

IUPAC[5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(-c2ccc(Br)c(N)c2)o1
InChIInChI=1S/C18H21BrN2O2/c1-11-4-3-5-12(2)21(11)18(22)17-9-8-16(23-17)13-6-7-14(19)15(20)10-13/h6-12H,3-5,20H2,1-2H3/t11-,12-/m1/s1
InChIKeyZAPSSYNDUOWSIV-VXGBXAGGSA-N
MW377.28 g/mol
LogP4.69
Rot. Bonds2

About [5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone

[5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 100804650) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is [5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID100804650
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name[5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(-c2ccc(Br)c(N)c2)o1
InChIInChI=1S/C18H21BrN2O2/c1-11-4-3-5-12(2)21(11)18(22)17-9-8-16(23-17)13-6-7-14(19)15(20)10-13/h6-12H,3-5,20H2,1-2H3/t11-,12-/m1/s1
InChIKeyZAPSSYNDUOWSIV-VXGBXAGGSA-N
XLogP4.69
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[5-(3-amino-4-methoxyphenyl)furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 91679691
[5-(3-aminophenyl)furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 91679692
[5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 100804658
[5-(1-chloroethyl)furan-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 82109903
[5-(3-amino-4-methylphenyl)furan-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 91679636
[5-(3-amino-4-chlorophenyl)furan-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 91679339
[5-(3-amino-4-methoxyphenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 100804554
[5-(4-chlorophenyl)furan-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 18106367
[5-(4-fluorophenyl)furan-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 24537508
[5-(3-aminophenyl)furan-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 91679685
(2-amino-4,5-dimethoxyphenyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 16782848
(2-bromo-4-methylphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 103848525

Frequently Asked Questions

What is the IUPAC name of [5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone (CID 100804650) is [5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone is C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(-c2ccc(Br)c(N)c2)o1.
What is the InChIKey of [5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is ZAPSSYNDUOWSIV-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-11-4-3-5-12(2)21(11)18(22)17-9-8-16(23-17)13-6-7-14(19)15(20)10-13/h6-12H,3-5,20H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone?
[5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 377.28 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-amino-4-bromophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 100804650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).