4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile

C24H20N4O4 — CID 164884299

IUPAC4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile
SMILESCOc1ccc(CCN(Cc2ccc(C#N)cc2)c2nc3ccc([N+](=O)[O-])cc3o2)cc1
InChIInChI=1S/C24H20N4O4/c1-31-21-9-6-17(7-10-21)12-13-27(16-19-4-2-18(15-25)3-5-19)24-26-22-11-8-20(28(29)30)14-23(22)32-24/h2-11,14H,12-13,16H2,1H3
InChIKeyVJLTVHTXVDLCET-UHFFFAOYSA-N
MW428.45 g/mol
LogP4.87
Rot. Bonds8

About 4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile

4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile (PubChem CID 164884299) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile
PubChem CID164884299
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile
SMILESCOc1ccc(CCN(Cc2ccc(C#N)cc2)c2nc3ccc([N+](=O)[O-])cc3o2)cc1
InChIInChI=1S/C24H20N4O4/c1-31-21-9-6-17(7-10-21)12-13-27(16-19-4-2-18(15-25)3-5-19)24-26-22-11-8-20(28(29)30)14-23(22)32-24/h2-11,14H,12-13,16H2,1H3
InChIKeyVJLTVHTXVDLCET-UHFFFAOYSA-N
XLogP4.87
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 164613167
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
4-[[1,3-benzoxazol-2-yl(butyl)amino]methyl]benzonitrile
CID 59164586
4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile
CID 23296515
ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde
CID 170585689
N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine
CID 19813428
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001
N-butyl-4-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 138347461
3-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]benzonitrile
CID 47055051
4-[[(5-nitro-2-pyridinyl)-propylamino]methyl]benzonitrile
CID 133384023
N-[(4-cyanophenyl)methyl]-N-(2-methoxyethyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 112817496
2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile (CID 164884299) is 4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile is COc1ccc(CCN(Cc2ccc(C#N)cc2)c2nc3ccc([N+](=O)[O-])cc3o2)cc1.
What is the InChIKey of 4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile?
The InChIKey is VJLTVHTXVDLCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-31-21-9-6-17(7-10-21)12-13-27(16-19-4-2-18(15-25)3-5-19)24-26-22-11-8-20(28(29)30)14-23(22)32-24/h2-11,14H,12-13,16H2,1H3.
What are the key properties of 4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile?
4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile has a molecular weight of 428.45 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methoxyphenyl)ethyl-(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 164884299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).