N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine

C27H18N4O3 — CID 146340371

IUPACN-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine
SMILESC1=CC2N=C(c3ccc(N(c4nc5ccccc5o4)c4nc5ccccc5o4)cc3)OC2C=C1
InChIInChI=1S/C27H18N4O3/c1-4-10-22-19(7-1)28-25(32-22)17-13-15-18(16-14-17)31(26-29-20-8-2-5-11-23(20)33-26)27-30-21-9-3-6-12-24(21)34-27/h1-16,19,22H
InChIKeyFXOJVLXKRVMLNP-UHFFFAOYSA-N
MW446.47 g/mol
LogP6.08
Rot. Bonds4

About N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine

N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine (PubChem CID 146340371) has the molecular formula C27H18N4O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine
PubChem CID146340371
Molecular FormulaC27H18N4O3
Molecular Weight446.47 g/mol
Exact Mass446.14
IUPAC NameN-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine
SMILESC1=CC2N=C(c3ccc(N(c4nc5ccccc5o4)c4nc5ccccc5o4)cc3)OC2C=C1
InChIInChI=1S/C27H18N4O3/c1-4-10-22-19(7-1)28-25(32-22)17-13-15-18(16-14-17)31(26-29-20-8-2-5-11-23(20)33-26)27-30-21-9-3-6-12-24(21)34-27/h1-16,19,22H
InChIKeyFXOJVLXKRVMLNP-UHFFFAOYSA-N
XLogP6.08
TPSA76.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]aniline
CID 154933749
N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline;N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-4-[4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline;N-[4-[4-[4-[4-(benzotriazol-2-yl)-N-naphthalen-1-ylanilino]phenyl]phenyl]phenyl]-N-[4-(benzotriazol-2-yl)phenyl]naphthalen-1-amine;N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 164986125
4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenyl-N-[4-[6-[3-[2-[4-(N-[4-[4-(N-[4-(5-phenyl-3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]-1,3-benzoxazol-5-yl]phenyl]-3a,7a-dihydro-1,3-benzoxazol-2-yl]phenyl]aniline
CID 155392994
N,N-diphenyl-1,3-benzoxazol-2-amine
CID 101462195
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
N-phenyl-N-triphenylen-2-yl-1,3-benzoxazol-2-amine
CID 166918292
4-N,9-N-bis(1,3-benzoxazol-2-yl)-4-N,9-N-diphenylpyrene-4,9-diamine
CID 174313126
N,N-bis(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-4-(1,3-benzoxazol-2-yl)aniline
CID 163542114
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]phenanthren-2-amine
CID 155402825
9-[4-(1,3-benzoxazol-2-yl)phenyl]-N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 171754195
N-iodo-N-methyl-1,3-benzoxazol-2-amine
CID 142874451

Frequently Asked Questions

What is the IUPAC name of N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine (CID 146340371) is N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine is C1=CC2N=C(c3ccc(N(c4nc5ccccc5o4)c4nc5ccccc5o4)cc3)OC2C=C1.
What is the InChIKey of N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine?
The InChIKey is FXOJVLXKRVMLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O3/c1-4-10-22-19(7-1)28-25(32-22)17-13-15-18(16-14-17)31(26-29-20-8-2-5-11-23(20)33-26)27-30-21-9-3-6-12-24(21)34-27/h1-16,19,22H.
What are the key properties of N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine?
N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine has a molecular weight of 446.47 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3a,7a-dihydro-1,3-benzoxazol-2-yl)phenyl]-N-(1,3-benzoxazol-2-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 146340371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).