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

C18H23Cl4N3O2 — CID 120809748

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

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride (PubChem CID 120809748) has the molecular formula C18H23Cl4N3O2 and a molecular weight of 455.21 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
• PubChem CID: 120809748
• Molecular Formula: C18H23Cl4N3O2
• Molecular Weight: 455.21 g/mol
• Exact Mass: 453.05
• IUPAC Name: 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
• SMILES: CC1(CN)CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)C1.Cl.Cl
• InChI: InChI=1S/C18H21Cl2N3O2.2ClH/c1-18(10-21)6-7-23(11-18)17(24)5-4-16-22-9-15(25-16)13-3-2-12(19)8-14(13)20;;/h2-3,8-9H,4-7,10-11,21H2,1H3;2*1H
• InChIKey: GGSBJMLLZCCWKI-UHFFFAOYSA-N
• XLogP: 4.62
• 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	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride (CID 120809748) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride.

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

The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride is CC1(CN)CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)C1.Cl.Cl.

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

The InChIKey is GGSBJMLLZCCWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2.2ClH/c1-18(10-21)6-7-23(11-18)17(24)5-4-16-22-9-15(25-16)13-3-2-12(19)8-14(13)20;;/h2-3,8-9H,4-7,10-11,21H2,1H3;2*1H.

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

1-[3-(aminomethyl)-3-methylpyrrolidin-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 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 120809748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).