2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide

C20H22FN5O3 — CID 3212222

IUPAC2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide
SMILESCOCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1
InChIInChI=1S/C20H22FN5O3/c1-14-7-8-15(11-16(14)21)25(12-19(27)22-9-10-29-2)20(28)13-26-18-6-4-3-5-17(18)23-24-26/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,27)
InChIKeyFTPPGOHGBUYTHO-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.67
Rot. Bonds8

About 2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide

2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide (PubChem CID 3212222) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide
PubChem CID3212222
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide
SMILESCOCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1
InChIInChI=1S/C20H22FN5O3/c1-14-7-8-15(11-16(14)21)25(12-19(27)22-9-10-29-2)20(28)13-26-18-6-4-3-5-17(18)23-24-26/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,27)
InChIKeyFTPPGOHGBUYTHO-UHFFFAOYSA-N
XLogP1.67
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide (CID 3212222) is 2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide is COCCNC(=O)CN(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide?
The InChIKey is FTPPGOHGBUYTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-14-7-8-15(11-16(14)21)25(12-19(27)22-9-10-29-2)20(28)13-26-18-6-4-3-5-17(18)23-24-26/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,27).
What are the key properties of 2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide?
2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide has a molecular weight of 399.43 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-(3-fluoro-4-methylphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide is sourced from PubChem (CID 3212222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).