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

C19H24N2O2 — CID 100804530

IUPAC[5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
SMILESCc1c(N)cccc1-c1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)o1
InChIInChI=1S/C19H24N2O2/c1-12-9-13(2)11-21(10-12)19(22)18-8-7-17(23-18)15-5-4-6-16(20)14(15)3/h4-8,12-13H,9-11,20H2,1-3H3/t12-,13-/m0/s1
InChIKeyVQWBTYJTAKOHCJ-STQMWFEESA-N
MW312.41 g/mol
LogP3.96
Rot. Bonds2

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

[5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 100804530) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is [5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID100804530
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name[5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
SMILESCc1c(N)cccc1-c1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)o1
InChIInChI=1S/C19H24N2O2/c1-12-9-13(2)11-21(10-12)19(22)18-8-7-17(23-18)15-5-4-6-16(20)14(15)3/h4-8,12-13H,9-11,20H2,1-3H3/t12-,13-/m0/s1
InChIKeyVQWBTYJTAKOHCJ-STQMWFEESA-N
XLogP3.96
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone (CID 100804530) is [5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone is Cc1c(N)cccc1-c1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)o1.
What is the InChIKey of [5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is VQWBTYJTAKOHCJ-STQMWFEESA-N. The full InChI is InChI=1S/C19H24N2O2/c1-12-9-13(2)11-21(10-12)19(22)18-8-7-17(23-18)15-5-4-6-16(20)14(15)3/h4-8,12-13H,9-11,20H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of [5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone?
[5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 312.41 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-amino-2-methylphenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 100804530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).