N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine

C28H36FN3O — CID 143169840

About N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine

N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 143169840) has the molecular formula C28H36FN3O and a molecular weight of 449.61 g/mol. Its IUPAC name is N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine
• PubChem CID: 143169840
• Molecular Formula: C28H36FN3O
• Molecular Weight: 449.61 g/mol
• Exact Mass: 449.28
• IUPAC Name: N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine
• SMILES: CN(C)CCN(CC1=C(c2ccc(F)cc2)C=CCC1)Cc1cccc(CN2CCCO2)c1
• InChI: InChI=1S/C28H36FN3O/c1-30(2)16-17-31(20-23-7-5-8-24(19-23)21-32-15-6-18-33-32)22-26-9-3-4-10-28(26)25-11-13-27(29)14-12-25/h4-5,7-8,10-14,19H,3,6,9,15-18,20-22H2,1-2H3
• InChIKey: HBYVOIUZBUJCGS-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine?

The IUPAC name of N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine (CID 143169840) is N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine.

What is the SMILES notation for N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine?

The canonical SMILES for N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine is CN(C)CCN(CC1=C(c2ccc(F)cc2)C=CCC1)Cc1cccc(CN2CCCO2)c1.

What is the InChIKey of N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine?

The InChIKey is HBYVOIUZBUJCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O/c1-30(2)16-17-31(20-23-7-5-8-24(19-23)21-32-15-6-18-33-32)22-26-9-3-4-10-28(26)25-11-13-27(29)14-12-25/h4-5,7-8,10-14,19H,3,6,9,15-18,20-22H2,1-2H3.

What are the key properties of N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine?

N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 449.61 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[2-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]methyl]-N,N-dimethyl-N'-[[3-(1,2-oxazolidin-2-ylmethyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 143169840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).