N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide

C22H19N5O4 — CID 17219884

IUPACN-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide
SMILESCCc1ccc(-n2nc3ccc(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3n2)cc1
InChIInChI=1S/C22H19N5O4/c1-2-15-3-6-17(7-4-15)26-24-20-12-5-16(13-21(20)25-26)23-22(28)14-31-19-10-8-18(9-11-19)27(29)30/h3-13H,2,14H2,1H3,(H,23,28)
InChIKeyYBDLPEXHYWQPGO-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.91
Rot. Bonds7

About N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide

N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide (PubChem CID 17219884) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide
PubChem CID17219884
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC NameN-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide
SMILESCCc1ccc(-n2nc3ccc(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3n2)cc1
InChIInChI=1S/C22H19N5O4/c1-2-15-3-6-17(7-4-15)26-24-20-12-5-16(13-21(20)25-26)23-22(28)14-31-19-10-8-18(9-11-19)27(29)30/h3-13H,2,14H2,1H3,(H,23,28)
InChIKeyYBDLPEXHYWQPGO-UHFFFAOYSA-N
XLogP3.91
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
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

N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 17219939
N-(3-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2632103
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 3127974
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
2-(4-methoxyphenoxy)-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]acetamide
CID 17220163
2-(4-butan-2-ylphenoxy)-N-[2-(4-butylphenyl)benzotriazol-5-yl]acetamide
CID 23094976
2-(3-ethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 2792700
N-[2-(4-ethylphenyl)benzotriazol-5-yl]pentanamide
CID 17219836
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5241566
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide (CID 17219884) is N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide is CCc1ccc(-n2nc3ccc(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3n2)cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is YBDLPEXHYWQPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-2-15-3-6-17(7-4-15)26-24-20-12-5-16(13-21(20)25-26)23-22(28)14-31-19-10-8-18(9-11-19)27(29)30/h3-13H,2,14H2,1H3,(H,23,28).
What are the key properties of N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide?
N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 417.43 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 17219884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).