N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline

C24H20N4O3 — CID 4551622

About N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline

N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline (PubChem CID 4551622) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline
• PubChem CID: 4551622
• Molecular Formula: C24H20N4O3
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.15
• IUPAC Name: N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline
• SMILES: CN(C)c1ccc(-c2nc3cc(/N=C/C=Cc4cccc([N+](=O)[O-])c4)ccc3o2)cc1
• InChI: InChI=1S/C24H20N4O3/c1-27(2)20-11-8-18(9-12-20)24-26-22-16-19(10-13-23(22)31-24)25-14-4-6-17-5-3-7-21(15-17)28(29)30/h3-16H,1-2H3/b6-4?,25-14+
• InChIKey: GBAPMYAVIZFBQD-NURAAKSPSA-N
• XLogP: 5.88
• TPSA: 84.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline?

The IUPAC name of N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline (CID 4551622) is N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline.

What is the SMILES notation for N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline?

The canonical SMILES for N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline is CN(C)c1ccc(-c2nc3cc(/N=C/C=Cc4cccc([N+](=O)[O-])c4)ccc3o2)cc1.

What is the InChIKey of N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline?

The InChIKey is GBAPMYAVIZFBQD-NURAAKSPSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-27(2)20-11-8-18(9-12-20)24-26-22-16-19(10-13-23(22)31-24)25-14-4-6-17-5-3-7-21(15-17)28(29)30/h3-16H,1-2H3/b6-4?,25-14+.

What are the key properties of N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline?

N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline has a molecular weight of 412.45 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline is sourced from PubChem (CID 4551622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).