2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide

C22H27N5O4 — CID 645196

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide
SMILESCOCCNC(=O)C(c1ccccc1)N(CCOC)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C22H27N5O4/c1-30-14-12-23-22(29)21(17-8-4-3-5-9-17)26(13-15-31-2)20(28)16-27-19-11-7-6-10-18(19)24-25-27/h3-11,21H,12-16H2,1-2H3,(H,23,29)
InChIKeyQHRQXUASTIFPGV-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.41
Rot. Bonds11

About 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide (PubChem CID 645196) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide
PubChem CID645196
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide
SMILESCOCCNC(=O)C(c1ccccc1)N(CCOC)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C22H27N5O4/c1-30-14-12-23-22(29)21(17-8-4-3-5-9-17)26(13-15-31-2)20(28)16-27-19-11-7-6-10-18(19)24-25-27/h3-11,21H,12-16H2,1-2H3,(H,23,29)
InChIKeyQHRQXUASTIFPGV-UHFFFAOYSA-N
XLogP1.41
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide (CID 645196) is 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide is COCCNC(=O)C(c1ccccc1)N(CCOC)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide?
The InChIKey is QHRQXUASTIFPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-30-14-12-23-22(29)21(17-8-4-3-5-9-17)26(13-15-31-2)20(28)16-27-19-11-7-6-10-18(19)24-25-27/h3-11,21H,12-16H2,1-2H3,(H,23,29).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide has a molecular weight of 425.49 g/mol, XLogP of 1.41, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide is sourced from PubChem (CID 645196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).