N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine

C27H20N4O2 — CID 14688880

IUPACN-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine
SMILESc1ccc2oc(Nc3ccc(Cc4ccc(Nc5nc6ccccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C27H20N4O2/c1-3-7-24-22(5-1)30-26(32-24)28-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)29-27-31-23-6-2-4-8-25(23)33-27/h1-16H,17H2,(H,28,30)(H,29,31)
InChIKeyFOHXTYULAHJFRS-UHFFFAOYSA-N
MW432.48 g/mol
LogP7.05
Rot. Bonds6

About N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine

N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine (PubChem CID 14688880) has the molecular formula C27H20N4O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine
PubChem CID14688880
Molecular FormulaC27H20N4O2
Molecular Weight432.48 g/mol
Exact Mass432.16
IUPAC NameN-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine
SMILESc1ccc2oc(Nc3ccc(Cc4ccc(Nc5nc6ccccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C27H20N4O2/c1-3-7-24-22(5-1)30-26(32-24)28-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)29-27-31-23-6-2-4-8-25(23)33-27/h1-16H,17H2,(H,28,30)(H,29,31)
InChIKeyFOHXTYULAHJFRS-UHFFFAOYSA-N
XLogP7.05
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

ethane;N-(4-ethylphenyl)-1,3-benzoxazol-2-amine
CID 90886573
N-(3,5-dichlorophenyl)-1,3-benzoxazol-2-amine
CID 53419153
N-[4-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]phenyl]-1,3-benzoxazol-2-amine
CID 142172636
methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate
CID 133302692
N-[4-bromo-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-amine
CID 12898686
N-(3-ethoxyphenyl)-1,3-benzoxazol-2-amine
CID 53419157
N-(2-chloro-4-ethylphenyl)-1,3-benzoxazol-2-amine
CID 174464470
N-(4-ethylphenyl)-5-methyl-1,3-benzoxazol-2-amine
CID 24759786
N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-1,3-benzoxazol-2-amine
CID 155312648
2-anilino-1,3-benzoxazol-6-ol;ethane
CID 91286009
1-(1,3-benzoxazol-2-ylamino)-2-methylpropan-2-ol
CID 63118851
4-(1,3-benzoxazol-2-ylamino)-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide
CID 1049139

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine (CID 14688880) is N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine is c1ccc2oc(Nc3ccc(Cc4ccc(Nc5nc6ccccc6o5)cc4)cc3)nc2c1.
What is the InChIKey of N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine?
The InChIKey is FOHXTYULAHJFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2/c1-3-7-24-22(5-1)30-26(32-24)28-20-13-9-18(10-14-20)17-19-11-15-21(16-12-19)29-27-31-23-6-2-4-8-25(23)33-27/h1-16H,17H2,(H,28,30)(H,29,31).
What are the key properties of N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine?
N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine has a molecular weight of 432.48 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 14688880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).