1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride

C18H23Cl4N3O2 — CID 119467216

About 1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride

1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride (PubChem CID 119467216) has the molecular formula C18H23Cl4N3O2 and a molecular weight of 455.21 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
• PubChem CID: 119467216
• Molecular Formula: C18H23Cl4N3O2
• Molecular Weight: 455.21 g/mol
• Exact Mass: 453.05
• IUPAC Name: 1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
• SMILES: Cl.Cl.NCC1CCCCN1C(=O)CCc1ncc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C18H21Cl2N3O2.2ClH/c19-12-4-5-14(15(20)9-12)16-11-22-17(25-16)6-7-18(24)23-8-2-1-3-13(23)10-21;;/h4-5,9,11,13H,1-3,6-8,10,21H2;2*1H
• InChIKey: LEDUNNPJLBEFMD-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 72.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.21
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?

The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride (CID 119467216) is 1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride.

What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?

The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride is Cl.Cl.NCC1CCCCN1C(=O)CCc1ncc(-c2ccc(Cl)cc2Cl)o1.

What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?

The InChIKey is LEDUNNPJLBEFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2.2ClH/c19-12-4-5-14(15(20)9-12)16-11-22-17(25-16)6-7-18(24)23-8-2-1-3-13(23)10-21;;/h4-5,9,11,13H,1-3,6-8,10,21H2;2*1H.

What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride?

1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride has a molecular weight of 455.21 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119467216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).