4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide

C22H19N5O4 — CID 1347975

IUPAC4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O4/c1-3-31-21-10-9-15(12-20(21)27(29)30)22(28)23-17-13-19-18(11-14(17)2)24-26(25-19)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H,23,28)
InChIKeyNZYUXIIQOIQPMS-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.29
Rot. Bonds6

About 4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide

4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide (PubChem CID 1347975) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide
PubChem CID1347975
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O4/c1-3-31-21-10-9-15(12-20(21)27(29)30)22(28)23-17-13-19-18(11-14(17)2)24-26(25-19)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H,23,28)
InChIKeyNZYUXIIQOIQPMS-UHFFFAOYSA-N
XLogP4.29
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.29
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'}

Analyze 4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,1,3-benzothiadiazol-4-yl)-4-ethoxy-3-nitrobenzamide
CID 711896
4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-nitrobenzamide
CID 1227072
N-[2-(4-ethylphenyl)-6-methyl-2H-benzotriazol-5-yl]-4-propoxybenzamide
CID 4552294
N-[2-(4-fluorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-4-isopropoxybenzamide
CID 15987532
N-[2-(4-fluorophenyl)-2H-1,2,3-benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 1363707
2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 2269265
3-butoxy-N-[2-(4-fluorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]benzamide
CID 4259316
N-[2-(3-chloro-4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-4-ethoxy-3-nitrobenzamide
CID 17220215
Benzotriazol-1-yl-(4-methoxy-3-nitrophenyl)methanone
CID 776302
2-chloro-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-5-nitrobenzamide
CID 1108423
4-propoxy-N-{2-[3-(trifluoromethyl)phenyl]-2H-1,2,3-benzotriazol-5-yl}benzamide
CID 15998907
5-(3-Nitrophenyl)furan-2-carboxylic acid (2-phenyl-2h-benzotriazol-5-yl)amide
CID 1110120

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide (CID 1347975) is 4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide?
The InChIKey is NZYUXIIQOIQPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-3-31-21-10-9-15(12-20(21)27(29)30)22(28)23-17-13-19-18(11-14(17)2)24-26(25-19)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3,(H,23,28).
What are the key properties of 4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide?
4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide has a molecular weight of 417.43 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-nitrobenzamide is sourced from PubChem (CID 1347975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).