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

C18H21BrN2O2 — CID 100804512

IUPAC[5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)c2ccc(-c3ccc(N)cc3Br)o2)C1
InChIInChI=1S/C18H21BrN2O2/c1-11-7-12(2)10-21(9-11)18(22)17-6-5-16(23-17)14-4-3-13(20)8-15(14)19/h3-6,8,11-12H,7,9-10,20H2,1-2H3/t11-,12-/m0/s1
InChIKeySGGPDFQYMLRMBQ-RYUDHWBXSA-N
MW377.28 g/mol
LogP4.41
Rot. Bonds2

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

[5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 100804512) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is [5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID100804512
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Name[5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@H]1C[C@H](C)CN(C(=O)c2ccc(-c3ccc(N)cc3Br)o2)C1
InChIInChI=1S/C18H21BrN2O2/c1-11-7-12(2)10-21(9-11)18(22)17-6-5-16(23-17)14-4-3-13(20)8-15(14)19/h3-6,8,11-12H,7,9-10,20H2,1-2H3/t11-,12-/m0/s1
InChIKeySGGPDFQYMLRMBQ-RYUDHWBXSA-N
XLogP4.41
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 ≤ 54.41
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-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 100804507
[5-(4-amino-2-methoxyphenyl)furan-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 91679345
5-(4-amino-2-bromophenyl)furan-2-carboxylic acid
CID 95911190
[5-(4-amino-2-methylphenyl)furan-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 91679348
[5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 100804530
[5-(3-amino-4-methylphenyl)furan-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 91679636
[5-(4-amino-2-chlorophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 100804516
[5-(4-aminophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 100804498
1-[5-(2-chlorophenyl)furan-2-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119145
[5-(3-aminophenyl)furan-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 91679685
(3-aminophenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 16795093
[5-(2-bromophenyl)furan-2-yl]-piperidin-1-ylmethanone
CID 50849651

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone (CID 100804512) is [5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone is C[C@H]1C[C@H](C)CN(C(=O)c2ccc(-c3ccc(N)cc3Br)o2)C1.
What is the InChIKey of [5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is SGGPDFQYMLRMBQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-11-7-12(2)10-21(9-11)18(22)17-6-5-16(23-17)14-4-3-13(20)8-15(14)19/h3-6,8,11-12H,7,9-10,20H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone?
[5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 377.28 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 100804512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).