3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide

C22H19BrN4O2 — CID 1036069

IUPAC3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc1Br
InChIInChI=1S/C22H19BrN4O2/c1-3-29-21-11-6-15(12-18(21)23)22(28)24-16-7-10-19-20(13-16)26-27(25-19)17-8-4-14(2)5-9-17/h4-13H,3H2,1-2H3,(H,24,28)
InChIKeyHINLVJVUTPWWRL-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.14
Rot. Bonds5

About 3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide

3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide (PubChem CID 1036069) has the molecular formula C22H19BrN4O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide
PubChem CID1036069
Molecular FormulaC22H19BrN4O2
Molecular Weight451.32 g/mol
Exact Mass450.07
IUPAC Name3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc1Br
InChIInChI=1S/C22H19BrN4O2/c1-3-29-21-11-6-15(12-18(21)23)22(28)24-16-7-10-19-20(13-16)26-27(25-19)17-8-4-14(2)5-9-17/h4-13H,3H2,1-2H3,(H,24,28)
InChIKeyHINLVJVUTPWWRL-UHFFFAOYSA-N
XLogP5.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide (CID 1036069) is 3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide is CCOc1ccc(C(=O)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide?
The InChIKey is HINLVJVUTPWWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2/c1-3-29-21-11-6-15(12-18(21)23)22(28)24-16-7-10-19-20(13-16)26-27(25-19)17-8-4-14(2)5-9-17/h4-13H,3H2,1-2H3,(H,24,28).
What are the key properties of 3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide?
3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide has a molecular weight of 451.32 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide is sourced from PubChem (CID 1036069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).