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

C21H27N5O5 — CID 3211942

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
SMILESCOCCNC(=O)C(c1ccc(C)o1)N(CCOC)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C21H27N5O5/c1-15-8-9-18(31-15)20(21(28)22-10-12-29-2)25(11-13-30-3)19(27)14-26-17-7-5-4-6-16(17)23-24-26/h4-9,20H,10-14H2,1-3H3,(H,22,28)
InChIKeyZBDOZRVPPVIQPN-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.31
Rot. Bonds11

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

2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide (PubChem CID 3211942) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
PubChem CID3211942
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
SMILESCOCCNC(=O)C(c1ccc(C)o1)N(CCOC)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C21H27N5O5/c1-15-8-9-18(31-15)20(21(28)22-10-12-29-2)25(11-13-30-3)19(27)14-26-17-7-5-4-6-16(17)23-24-26/h4-9,20H,10-14H2,1-3H3,(H,22,28)
InChIKeyZBDOZRVPPVIQPN-UHFFFAOYSA-N
XLogP1.31
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.31
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]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide (CID 3211942) is 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide is COCCNC(=O)C(c1ccc(C)o1)N(CCOC)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
The InChIKey is ZBDOZRVPPVIQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-15-8-9-18(31-15)20(21(28)22-10-12-29-2)25(11-13-30-3)19(27)14-26-17-7-5-4-6-16(17)23-24-26/h4-9,20H,10-14H2,1-3H3,(H,22,28).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 429.48 g/mol, XLogP of 1.31, 11 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]-(2-methoxyethyl)amino]-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 3211942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).