2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide

C30H26N6O3 — CID 3185139

IUPAC2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide
SMILESCC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccccn2)cc1
InChIInChI=1S/C30H26N6O3/c1-21(37)23-14-16-24(17-15-23)36(28(38)20-35-27-13-6-5-11-25(27)33-34-35)29(26-12-7-8-18-31-26)30(39)32-19-22-9-3-2-4-10-22/h2-18,29H,19-20H2,1H3,(H,32,39)
InChIKeyMESBNKWYGJDTRW-UHFFFAOYSA-N
MW518.58 g/mol
LogP4.12
Rot. Bonds9

About 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide

2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide (PubChem CID 3185139) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide
PubChem CID3185139
Molecular FormulaC30H26N6O3
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC Name2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide
SMILESCC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccccn2)cc1
InChIInChI=1S/C30H26N6O3/c1-21(37)23-14-16-24(17-15-23)36(28(38)20-35-27-13-6-5-11-25(27)33-34-35)29(26-12-7-8-18-31-26)30(39)32-19-22-9-3-2-4-10-22/h2-18,29H,19-20H2,1H3,(H,32,39)
InChIKeyMESBNKWYGJDTRW-UHFFFAOYSA-N
XLogP4.12
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide?
The IUPAC name of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide (CID 3185139) is 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide.
What is the SMILES notation for 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide?
The canonical SMILES for 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide is CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccccc2)c2ccccn2)cc1.
What is the InChIKey of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide?
The InChIKey is MESBNKWYGJDTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-21(37)23-14-16-24(17-15-23)36(28(38)20-35-27-13-6-5-11-25(27)33-34-35)29(26-12-7-8-18-31-26)30(39)32-19-22-9-3-2-4-10-22/h2-18,29H,19-20H2,1H3,(H,32,39).
What are the key properties of 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide?
2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide has a molecular weight of 518.58 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-benzyl-2-pyridin-2-ylacetamide is sourced from PubChem (CID 3185139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).