2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide

C27H28FN5O3 — CID 3212105

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
SMILESCCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCOC)c2ccccc2F)cc1
InChIInChI=1S/C27H28FN5O3/c1-3-19-12-14-20(15-13-19)33(25(34)18-32-24-11-7-6-10-23(24)30-31-32)26(27(35)29-16-17-36-2)21-8-4-5-9-22(21)28/h4-15,26H,3,16-18H2,1-2H3,(H,29,35)
InChIKeyLNTLTOHYEBBSSX-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.67
Rot. Bonds10

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide (PubChem CID 3212105) 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]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
PubChem CID3212105
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
SMILESCCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCOC)c2ccccc2F)cc1
InChIInChI=1S/C27H28FN5O3/c1-3-19-12-14-20(15-13-19)33(25(34)18-32-24-11-7-6-10-23(24)30-31-32)26(27(35)29-16-17-36-2)21-8-4-5-9-22(21)28/h4-15,26H,3,16-18H2,1-2H3,(H,29,35)
InChIKeyLNTLTOHYEBBSSX-UHFFFAOYSA-N
XLogP3.67
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.67
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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Related Compounds

2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212119
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212017
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-chloroanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212027
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
CID 3212165
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 3212156
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
CID 3778212
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 3197904
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(2-fluorophenyl)acetamide
CID 3195443
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
CID 3212069
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212117
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3211894
2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide
CID 3212135

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide (CID 3212105) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide is CCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCOC)c2ccccc2F)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide?
The InChIKey is LNTLTOHYEBBSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-3-19-12-14-20(15-13-19)33(25(34)18-32-24-11-7-6-10-23(24)30-31-32)26(27(35)29-16-17-36-2)21-8-4-5-9-22(21)28/h4-15,26H,3,16-18H2,1-2H3,(H,29,35).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide has a molecular weight of 489.55 g/mol, XLogP of 3.67, 10 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]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 3212105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).