2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide

C26H28N6O4 — CID 3212153

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
SMILESCCOc1ccc(C(C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2cccnc2)cc1
InChIInChI=1S/C26H28N6O4/c1-3-36-21-12-10-19(11-13-21)25(26(34)28-15-16-35-2)32(20-7-6-14-27-17-20)24(33)18-31-23-9-5-4-8-22(23)29-30-31/h4-14,17,25H,3,15-16,18H2,1-2H3,(H,28,34)
InChIKeyBLLZXIASPFSNMA-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.76
Rot. Bonds11

About 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide (PubChem CID 3212153) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
PubChem CID3212153
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
SMILESCCOc1ccc(C(C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2cccnc2)cc1
InChIInChI=1S/C26H28N6O4/c1-3-36-21-12-10-19(11-13-21)25(26(34)28-15-16-35-2)32(20-7-6-14-27-17-20)24(33)18-31-23-9-5-4-8-22(23)29-30-31/h4-14,17,25H,3,15-16,18H2,1-2H3,(H,28,34)
InChIKeyBLLZXIASPFSNMA-UHFFFAOYSA-N
XLogP2.76
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.76
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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Related Compounds

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
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-ethoxyanilino)-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
CID 25455503
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethylanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212017
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-chloroanilino)-N-(2-methoxyethyl)-2-phenylacetamide
CID 3212027
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide
CID 3212185
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-benzyl-2-(4-ethoxyphenyl)acetamide
CID 3197800
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 25457150
2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3212119
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 3211894

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide (CID 3212153) is 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide is CCOc1ccc(C(C(=O)NCCOC)N(C(=O)Cn2nnc3ccccc32)c2cccnc2)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide?
The InChIKey is BLLZXIASPFSNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-3-36-21-12-10-19(11-13-21)25(26(34)28-15-16-35-2)32(20-7-6-14-27-17-20)24(33)18-31-23-9-5-4-8-22(23)29-30-31/h4-14,17,25H,3,15-16,18H2,1-2H3,(H,28,34).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide has a molecular weight of 488.55 g/mol, XLogP of 2.76, 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]-pyridin-3-ylamino]-2-(4-ethoxyphenyl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 3212153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).