N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline

C27H36N2O — CID 139985852

IUPACN-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NC(=CC1=NC(C(C)(C)C)CO1)c1ccccc1
InChIInChI=1S/C27H36N2O/c1-18(2)21-14-11-15-22(19(3)4)26(21)28-23(20-12-9-8-10-13-20)16-25-29-24(17-30-25)27(5,6)7/h8-16,18-19,24,28H,17H2,1-7H3
InChIKeyIBTHJNZZCKUNCV-UHFFFAOYSA-N
MW404.60 g/mol
LogP7.23
Rot. Bonds6

About N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline

N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline (PubChem CID 139985852) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline
PubChem CID139985852
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC NameN-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NC(=CC1=NC(C(C)(C)C)CO1)c1ccccc1
InChIInChI=1S/C27H36N2O/c1-18(2)21-14-11-15-22(19(3)4)26(21)28-23(20-12-9-8-10-13-20)16-25-29-24(17-30-25)27(5,6)7/h8-16,18-19,24,28H,17H2,1-7H3
InChIKeyIBTHJNZZCKUNCV-UHFFFAOYSA-N
XLogP7.23
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]aniline
CID 139985785
2,6-di(propan-2-yl)-N-[3,3,3-trifluoro-1-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)prop-1-en-2-yl]aniline
CID 139985829
2,3,4,5,6-pentafluoro-N-[1-phenyl-2-(4-phenyl-4,5-dihydro-1,3-oxazol-2-yl)ethenyl]aniline
CID 139985783
N-(1-phenylethenyl)-2,6-di(propan-2-yl)aniline
CID 102155026
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
N-[2,6-di(propan-2-yl)phenyl]benzamide;hydroiodide
CID 175991462
(4S)-4-tert-butyl-2-(2-phenoxypropan-2-yl)-4,5-dihydro-1,3-oxazole
CID 58626939
[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-bis(2-methylphenyl)methanol
CID 11484515
1-[(4R)-4-tert-butyl-4,5,6,7-tetrahydro-1,3-oxazepin-2-yl]-N-[2,6-di(propan-2-yl)phenyl]-1-phenylmethanimine;dibromonickel
CID 140820928
1-[6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-N-[2,6-di(propan-2-yl)phenyl]ethanimine
CID 132557616
[(E)-2-[2,6-di(propan-2-yl)anilino]prop-1-enyl]-triphenylphosphanium
CID 87626126
[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]-diphenylmethanol
CID 140523519

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline (CID 139985852) is N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline is CC(C)c1cccc(C(C)C)c1NC(=CC1=NC(C(C)(C)C)CO1)c1ccccc1.
What is the InChIKey of N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is IBTHJNZZCKUNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O/c1-18(2)21-14-11-15-22(19(3)4)26(21)28-23(20-12-9-8-10-13-20)16-25-29-24(17-30-25)27(5,6)7/h8-16,18-19,24,28H,17H2,1-7H3.
What are the key properties of N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline?
N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 404.60 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-phenylethenyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 139985852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).