N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline

C33H31N3O — CID 170907153

IUPACN-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline
SMILESCC(C)(C)c1ccccc1/N=C/c1ccccc1Nc1ccccc1C1=N[C@H]2c3ccccc3C[C@H]2O1
InChIInChI=1S/C33H31N3O/c1-33(2,3)26-16-8-11-19-29(26)34-21-23-13-5-9-17-27(23)35-28-18-10-7-15-25(28)32-36-31-24-14-6-4-12-22(24)20-30(31)37-32/h4-19,21,30-31,35H,20H2,1-3H3/b34-21+/t30-,31+/m1/s1
InChIKeyMHKNEXKFPDZHJD-OLJKCSQDSA-N
MW485.63 g/mol
LogP7.92
Rot. Bonds5

About N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline

N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline (PubChem CID 170907153) has the molecular formula C33H31N3O and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline.

Molecular Properties

Compound NameN-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline
PubChem CID170907153
Molecular FormulaC33H31N3O
Molecular Weight485.63 g/mol
Exact Mass485.25
IUPAC NameN-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline
SMILESCC(C)(C)c1ccccc1/N=C/c1ccccc1Nc1ccccc1C1=N[C@H]2c3ccccc3C[C@H]2O1
InChIInChI=1S/C33H31N3O/c1-33(2,3)26-16-8-11-19-29(26)34-21-23-13-5-9-17-27(23)35-28-18-10-7-15-25(28)32-36-31-24-14-6-4-12-22(24)20-30(31)37-32/h4-19,21,30-31,35H,20H2,1-3H3/b34-21+/t30-,31+/m1/s1
InChIKeyMHKNEXKFPDZHJD-OLJKCSQDSA-N
XLogP7.92
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline?
The IUPAC name of N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline (CID 170907153) is N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline.
What is the SMILES notation for N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline?
The canonical SMILES for N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline is CC(C)(C)c1ccccc1/N=C/c1ccccc1Nc1ccccc1C1=N[C@H]2c3ccccc3C[C@H]2O1.
What is the InChIKey of N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline?
The InChIKey is MHKNEXKFPDZHJD-OLJKCSQDSA-N. The full InChI is InChI=1S/C33H31N3O/c1-33(2,3)26-16-8-11-19-29(26)34-21-23-13-5-9-17-27(23)35-28-18-10-7-15-25(28)32-36-31-24-14-6-4-12-22(24)20-30(31)37-32/h4-19,21,30-31,35H,20H2,1-3H3/b34-21+/t30-,31+/m1/s1.
What are the key properties of N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline?
N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline has a molecular weight of 485.63 g/mol, XLogP of 7.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]phenyl]-2-[(2-tert-butylphenyl)iminomethyl]aniline is sourced from PubChem (CID 170907153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).