[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid

C19H24ClN3O4 — CID 143151156

IUPAC[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid
SMILESCc1cc(C(=O)N2CCC(C(N)Cc3cccc(Cl)c3)CC2)no1.O=CO
InChIInChI=1S/C18H22ClN3O2.CH2O2/c1-12-9-17(21-24-12)18(23)22-7-5-14(6-8-22)16(20)11-13-3-2-4-15(19)10-13;2-1-3/h2-4,9-10,14,16H,5-8,11,20H2,1H3;1H,(H,2,3)
InChIKeyRZIMXMOBXGIMJJ-UHFFFAOYSA-N
MW393.87 g/mol
LogP2.76
Rot. Bonds4

About [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid

[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid (PubChem CID 143151156) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid.

Molecular Properties

Compound Name[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid
PubChem CID143151156
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid
SMILESCc1cc(C(=O)N2CCC(C(N)Cc3cccc(Cl)c3)CC2)no1.O=CO
InChIInChI=1S/C18H22ClN3O2.CH2O2/c1-12-9-17(21-24-12)18(23)22-7-5-14(6-8-22)16(20)11-13-3-2-4-15(19)10-13;2-1-3/h2-4,9-10,14,16H,5-8,11,20H2,1H3;1H,(H,2,3)
InChIKeyRZIMXMOBXGIMJJ-UHFFFAOYSA-N
XLogP2.76
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid?
The IUPAC name of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid (CID 143151156) is [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid.
What is the SMILES notation for [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid?
The canonical SMILES for [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid is Cc1cc(C(=O)N2CCC(C(N)Cc3cccc(Cl)c3)CC2)no1.O=CO.
What is the InChIKey of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid?
The InChIKey is RZIMXMOBXGIMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2.CH2O2/c1-12-9-17(21-24-12)18(23)22-7-5-14(6-8-22)16(20)11-13-3-2-4-15(19)10-13;2-1-3/h2-4,9-10,14,16H,5-8,11,20H2,1H3;1H,(H,2,3).
What are the key properties of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid?
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid has a molecular weight of 393.87 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid is sourced from PubChem (CID 143151156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).