N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine

C27H26N6O2 — CID 126722185

About N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine

N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine (PubChem CID 126722185) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine
• PubChem CID: 126722185
• Molecular Formula: C27H26N6O2
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.21
• IUPAC Name: N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine
• SMILES: C/C=C/Cc1cc(-c2ccccc2-c2nn[nH]n2)cc(Nc2nc3ccccc3o2)c1OCCC
• InChI: InChI=1S/C27H26N6O2/c1-3-5-10-18-16-19(20-11-6-7-12-21(20)26-30-32-33-31-26)17-23(25(18)34-15-4-2)29-27-28-22-13-8-9-14-24(22)35-27/h3,5-9,11-14,16-17H,4,10,15H2,1-2H3,(H,28,29)(H,30,31,32,33)/b5-3+
• InChIKey: JOWKMMULSKNGMN-HWKANZROSA-N
• XLogP: 6.33
• TPSA: 101.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine?

The IUPAC name of N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine (CID 126722185) is N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine is C/C=C/Cc1cc(-c2ccccc2-c2nn[nH]n2)cc(Nc2nc3ccccc3o2)c1OCCC.

What is the InChIKey of N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine?

The InChIKey is JOWKMMULSKNGMN-HWKANZROSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-3-5-10-18-16-19(20-11-6-7-12-21(20)26-30-32-33-31-26)17-23(25(18)34-15-4-2)29-27-28-22-13-8-9-14-24(22)35-27/h3,5-9,11-14,16-17H,4,10,15H2,1-2H3,(H,28,29)(H,30,31,32,33)/b5-3+.

What are the key properties of N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine?

N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine has a molecular weight of 466.55 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-but-2-enyl]-2-propoxy-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 126722185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).