2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide

C23H29N5O5 — CID 649153

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
SMILESCOCCNC(=O)C(c1ccc(C)o1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C23H29N5O5/c1-16-9-10-20(33-16)22(23(30)24-11-13-31-2)27(14-17-6-5-12-32-17)21(29)15-28-19-8-4-3-7-18(19)25-26-28/h3-4,7-10,17,22H,5-6,11-15H2,1-2H3,(H,24,30)
InChIKeyLFLLYEPHQYHCNG-UHFFFAOYSA-N
MW455.52 g/mol
LogP1.84
Rot. Bonds10

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

2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide (PubChem CID 649153) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
PubChem CID649153
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
SMILESCOCCNC(=O)C(c1ccc(C)o1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C23H29N5O5/c1-16-9-10-20(33-16)22(23(30)24-11-13-31-2)27(14-17-6-5-12-32-17)21(29)15-28-19-8-4-3-7-18(19)25-26-28/h3-4,7-10,17,22H,5-6,11-15H2,1-2H3,(H,24,30)
InChIKeyLFLLYEPHQYHCNG-UHFFFAOYSA-N
XLogP1.84
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide (CID 649153) is 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide is COCCNC(=O)C(c1ccc(C)o1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The InChIKey is LFLLYEPHQYHCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-16-9-10-20(33-16)22(23(30)24-11-13-31-2)27(14-17-6-5-12-32-17)21(29)15-28-19-8-4-3-7-18(19)25-26-28/h3-4,7-10,17,22H,5-6,11-15H2,1-2H3,(H,24,30).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 455.52 g/mol, XLogP of 1.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(oxolan-2-ylmethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 649153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).