[5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone

C18H21ClN2O2 — CID 100804658

IUPAC[5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)c1ccc(-c2cc(N)ccc2Cl)o1
InChIInChI=1S/C18H21ClN2O2/c1-11-4-3-5-12(2)21(11)18(22)17-9-8-16(23-17)14-10-13(20)6-7-15(14)19/h6-12H,3-5,20H2,1-2H3/t11-,12-/m0/s1
InChIKeyOBWPYYLEBHENHC-RYUDHWBXSA-N
MW332.83 g/mol
LogP4.59
Rot. Bonds2

About [5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone

[5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 100804658) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is [5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID100804658
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name[5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)c1ccc(-c2cc(N)ccc2Cl)o1
InChIInChI=1S/C18H21ClN2O2/c1-11-4-3-5-12(2)21(11)18(22)17-9-8-16(23-17)14-10-13(20)6-7-15(14)19/h6-12H,3-5,20H2,1-2H3/t11-,12-/m0/s1
InChIKeyOBWPYYLEBHENHC-RYUDHWBXSA-N
XLogP4.59
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.59
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-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone (CID 100804658) is [5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone is C[C@H]1CCC[C@H](C)N1C(=O)c1ccc(-c2cc(N)ccc2Cl)o1.
What is the InChIKey of [5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is OBWPYYLEBHENHC-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-11-4-3-5-12(2)21(11)18(22)17-9-8-16(23-17)14-10-13(20)6-7-15(14)19/h6-12H,3-5,20H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone?
[5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 332.83 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 100804658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).