N-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine

C31H30F2N2O2 — CID 10529398

IUPACN-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine
SMILESFc1ccc(C(OCCNCC2CN(Cc3ccccc3)c3ccccc3O2)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H30F2N2O2/c32-26-14-10-24(11-15-26)31(25-12-16-27(33)17-13-25)36-19-18-34-20-28-22-35(21-23-6-2-1-3-7-23)29-8-4-5-9-30(29)37-28/h1-17,28,31,34H,18-22H2
InChIKeyYOXNDJORNITOMF-UHFFFAOYSA-N
MW500.59 g/mol
LogP6.13
Rot. Bonds10

About N-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine

N-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine (PubChem CID 10529398) has the molecular formula C31H30F2N2O2 and a molecular weight of 500.59 g/mol. Its IUPAC name is N-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine.

Molecular Properties

Compound NameN-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine
PubChem CID10529398
Molecular FormulaC31H30F2N2O2
Molecular Weight500.59 g/mol
Exact Mass500.23
IUPAC NameN-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine
SMILESFc1ccc(C(OCCNCC2CN(Cc3ccccc3)c3ccccc3O2)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H30F2N2O2/c32-26-14-10-24(11-15-26)31(25-12-16-27(33)17-13-25)36-19-18-34-20-28-22-35(21-23-6-2-1-3-7-23)29-8-4-5-9-30(29)37-28/h1-17,28,31,34H,18-22H2
InChIKeyYOXNDJORNITOMF-UHFFFAOYSA-N
XLogP6.13
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine?
The IUPAC name of N-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine (CID 10529398) is N-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine.
What is the SMILES notation for N-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine?
The canonical SMILES for N-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine is Fc1ccc(C(OCCNCC2CN(Cc3ccccc3)c3ccccc3O2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine?
The InChIKey is YOXNDJORNITOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N2O2/c32-26-14-10-24(11-15-26)31(25-12-16-27(33)17-13-25)36-19-18-34-20-28-22-35(21-23-6-2-1-3-7-23)29-8-4-5-9-30(29)37-28/h1-17,28,31,34H,18-22H2.
What are the key properties of N-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine?
N-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine has a molecular weight of 500.59 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-2-[bis(4-fluorophenyl)methoxy]ethanamine is sourced from PubChem (CID 10529398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).