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

C27H29N5O3 — CID 3212017

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide
SMILESCCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCOC)c2ccccc2)cc1
InChIInChI=1S/C27H29N5O3/c1-3-20-13-15-22(16-14-20)32(25(33)19-31-24-12-8-7-11-23(24)29-30-31)26(21-9-5-4-6-10-21)27(34)28-17-18-35-2/h4-16,26H,3,17-19H2,1-2H3,(H,28,34)
InChIKeyYBQOSKGPHBIWPQ-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.53
Rot. Bonds10

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide (PubChem CID 3212017) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide
PubChem CID3212017
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide
SMILESCCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCOC)c2ccccc2)cc1
InChIInChI=1S/C27H29N5O3/c1-3-20-13-15-22(16-14-20)32(25(33)19-31-24-12-8-7-11-23(24)29-30-31)26(21-9-5-4-6-10-21)27(34)28-17-18-35-2/h4-16,26H,3,17-19H2,1-2H3,(H,28,34)
InChIKeyYBQOSKGPHBIWPQ-UHFFFAOYSA-N
XLogP3.53
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.53
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]-4-chloroanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212027
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212105
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-fluoroanilino)-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
CID 3212165
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455586
2-[[2-(benzotriazol-1-yl)acetyl]-prop-2-enylamino]-2-(4-ethylphenyl)-N-(2-methoxyethyl)acetamide
CID 3212135
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212119
2-[[2-(benzotriazol-1-yl)acetyl]-(3-methylbutyl)amino]-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212031
2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 3212153
2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
CID 3212175
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 3197065
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)acetamide
CID 3778212

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide (CID 3212017) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide is CCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCOC)c2ccccc2)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide?
The InChIKey is YBQOSKGPHBIWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-3-20-13-15-22(16-14-20)32(25(33)19-31-24-12-8-7-11-23(24)29-30-31)26(21-9-5-4-6-10-21)27(34)28-17-18-35-2/h4-16,26H,3,17-19H2,1-2H3,(H,28,34).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide has a molecular weight of 471.56 g/mol, XLogP of 3.53, 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)-N-(2-methoxyethyl)-2-phenylacetamide is sourced from PubChem (CID 3212017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).