2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide

C25H27N5O4 — CID 652484

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
SMILESCOCCNC(=O)C(c1ccc(C)o1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C25H27N5O4/c1-18-12-13-22(34-18)24(25(32)26-14-15-33-2)29(16-19-8-4-3-5-9-19)23(31)17-30-21-11-7-6-10-20(21)27-28-30/h3-13,24H,14-17H2,1-2H3,(H,26,32)
InChIKeyFCGNQPSGPINOTJ-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.87
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide (PubChem CID 652484) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
PubChem CID652484
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
SMILESCOCCNC(=O)C(c1ccc(C)o1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C25H27N5O4/c1-18-12-13-22(34-18)24(25(32)26-14-15-33-2)29(16-19-8-4-3-5-9-19)23(31)17-30-21-11-7-6-10-20(21)27-28-30/h3-13,24H,14-17H2,1-2H3,(H,26,32)
InChIKeyFCGNQPSGPINOTJ-UHFFFAOYSA-N
XLogP2.87
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.87
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]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide (CID 652484) is 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide is COCCNC(=O)C(c1ccc(C)o1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The InChIKey is FCGNQPSGPINOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-18-12-13-22(34-18)24(25(32)26-14-15-33-2)29(16-19-8-4-3-5-9-19)23(31)17-30-21-11-7-6-10-20(21)27-28-30/h3-13,24H,14-17H2,1-2H3,(H,26,32).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 461.52 g/mol, XLogP of 2.87, 10 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]-benzylamino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 652484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).