2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide

C27H28FN5O3 — CID 3211909

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C
InChIInChI=1S/C27H28FN5O3/c1-18-8-9-19(2)24(16-18)33(25(34)17-32-23-7-5-4-6-22(23)30-31-32)26(27(35)29-14-15-36-3)20-10-12-21(28)13-11-20/h4-13,16,26H,14-15,17H2,1-3H3,(H,29,35)
InChIKeyHCZPXRFRXJIXMH-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.72
Rot. Bonds9

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide (PubChem CID 3211909) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
PubChem CID3211909
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C
InChIInChI=1S/C27H28FN5O3/c1-18-8-9-19(2)24(16-18)33(25(34)17-32-23-7-5-4-6-22(23)30-31-32)26(27(35)29-14-15-36-3)20-10-12-21(28)13-11-20/h4-13,16,26H,14-15,17H2,1-3H3,(H,29,35)
InChIKeyHCZPXRFRXJIXMH-UHFFFAOYSA-N
XLogP3.72
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.72
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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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3211894
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
CID 3211939
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25456032
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
CID 3212165
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4-dimethylanilino)-2-(furan-2-yl)-N-(2-methoxyethyl)acetamide
CID 40624869
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212069
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 3212156
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212066
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 3195348
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-N-benzyl-2-(3-methoxyphenyl)acetamide
CID 3197816
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
CID 25455867
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212027

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide (CID 3211909) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)C(c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1C.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide?
The InChIKey is HCZPXRFRXJIXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-18-8-9-19(2)24(16-18)33(25(34)17-32-23-7-5-4-6-22(23)30-31-32)26(27(35)29-14-15-36-3)20-10-12-21(28)13-11-20/h4-13,16,26H,14-15,17H2,1-3H3,(H,29,35).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide has a molecular weight of 489.55 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethylanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 3211909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).