ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine

C30H40FN3O — CID 143169647

About ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine

ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 143169647) has the molecular formula C30H40FN3O and a molecular weight of 477.67 g/mol. Its IUPAC name is ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine
• PubChem CID: 143169647
• Molecular Formula: C30H40FN3O
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.32
• IUPAC Name: ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine
• SMILES: CC.CN(C)CCN(Cc1cccc(CN2CCCO2)c1)Cc1ccccc1-c1cccc(F)c1
• InChI: InChI=1S/C28H34FN3O.C2H6/c1-30(2)15-16-31(20-23-8-5-9-24(18-23)21-32-14-7-17-33-32)22-26-10-3-4-13-28(26)25-11-6-12-27(29)19-25;1-2/h3-6,8-13,18-19H,7,14-17,20-22H2,1-2H3;1-2H3
• InChIKey: AQSFNSAIIIPZJZ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine?

The IUPAC name of ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine (CID 143169647) is ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine.

What is the SMILES notation for ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine?

The canonical SMILES for ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine is CC.CN(C)CCN(Cc1cccc(CN2CCCO2)c1)Cc1ccccc1-c1cccc(F)c1.

What is the InChIKey of ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine?

The InChIKey is AQSFNSAIIIPZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O.C2H6/c1-30(2)15-16-31(20-23-8-5-9-24(18-23)21-32-14-7-17-33-32)22-26-10-3-4-13-28(26)25-11-6-12-27(29)19-25;1-2/h3-6,8-13,18-19H,7,14-17,20-22H2,1-2H3;1-2H3.

What are the key properties of ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine?

ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 477.67 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N'-[[2-(3-fluorophenyl)phenyl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 143169647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).