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

C18H21ClN2O2 — CID 100804507

IUPAC[5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(-c3ccc(N)cc3Cl)o2)C1
InChIInChI=1S/C18H21ClN2O2/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-/m1/s1
InChIKeyCVCZAYSILQJSHN-VXGBXAGGSA-N
MW332.83 g/mol
LogP4.30
Rot. Bonds2

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

[5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 100804507) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is [5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID100804507
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name[5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(-c3ccc(N)cc3Cl)o2)C1
InChIInChI=1S/C18H21ClN2O2/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-/m1/s1
InChIKeyCVCZAYSILQJSHN-VXGBXAGGSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone with MolForge

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Related Compounds

[5-(4-amino-2-chlorophenyl)furan-2-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 100804516
[5-(4-amino-2-bromophenyl)furan-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 100804512
[5-(4-amino-2-methoxyphenyl)furan-2-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 91679345
1-[5-(2-chlorophenyl)furan-2-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119145
[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
methyl 5-(4-amino-2-chlorophenyl)furan-2-carboxylate
CID 7175940
[5-(2-chlorophenyl)furan-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 18105311
[5-(5-amino-2-chlorophenyl)furan-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 100804658
[5-(3-amino-4-chlorophenyl)furan-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 91679339
[5-(2-chlorophenyl)furan-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 42000409

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone (CID 100804507) is [5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone is C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(-c3ccc(N)cc3Cl)o2)C1.
What is the InChIKey of [5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is CVCZAYSILQJSHN-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H21ClN2O2/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-/m1/s1.
What are the key properties of [5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone?
[5-(4-amino-2-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 332.83 g/mol, XLogP of 4.30, 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-chlorophenyl)furan-2-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 100804507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).