2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline

C25H26N2O — CID 102499053

IUPAC2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline
SMILESCc1cc(C)cc(CNc2ccccc2C2=N[C@@H](Cc3ccccc3)CO2)c1
InChIInChI=1S/C25H26N2O/c1-18-12-19(2)14-21(13-18)16-26-24-11-7-6-10-23(24)25-27-22(17-28-25)15-20-8-4-3-5-9-20/h3-14,22,26H,15-17H2,1-2H3/t22-/m0/s1
InChIKeyOUVXJIAFQNGUPZ-QFIPXVFZSA-N
MW370.50 g/mol
LogP5.30
Rot. Bonds6

About 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline

2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline (PubChem CID 102499053) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline
PubChem CID102499053
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline
SMILESCc1cc(C)cc(CNc2ccccc2C2=N[C@@H](Cc3ccccc3)CO2)c1
InChIInChI=1S/C25H26N2O/c1-18-12-19(2)14-21(13-18)16-26-24-11-7-6-10-23(24)25-27-22(17-28-25)15-20-8-4-3-5-9-20/h3-14,22,26H,15-17H2,1-2H3/t22-/m0/s1
InChIKeyOUVXJIAFQNGUPZ-QFIPXVFZSA-N
XLogP5.30
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline?
The IUPAC name of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline (CID 102499053) is 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline.
What is the SMILES notation for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline?
The canonical SMILES for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline is Cc1cc(C)cc(CNc2ccccc2C2=N[C@@H](Cc3ccccc3)CO2)c1.
What is the InChIKey of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline?
The InChIKey is OUVXJIAFQNGUPZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N2O/c1-18-12-19(2)14-21(13-18)16-26-24-11-7-6-10-23(24)25-27-22(17-28-25)15-20-8-4-3-5-9-20/h3-14,22,26H,15-17H2,1-2H3/t22-/m0/s1.
What are the key properties of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline?
2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline has a molecular weight of 370.50 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(3,5-dimethylphenyl)methyl]aniline is sourced from PubChem (CID 102499053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).