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

C25H26N6O3 — CID 3212062

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
SMILESCOCCNC(=O)C(c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccnc1
InChIInChI=1S/C25H26N6O3/c1-18-8-3-4-10-20(18)24(25(33)27-14-15-34-2)31(19-9-7-13-26-16-19)23(32)17-30-22-12-6-5-11-21(22)28-29-30/h3-13,16,24H,14-15,17H2,1-2H3,(H,27,33)
InChIKeyUXJIBAOCKSHNQY-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.67
Rot. Bonds9

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

2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide (PubChem CID 3212062) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
PubChem CID3212062
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide
SMILESCOCCNC(=O)C(c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccnc1
InChIInChI=1S/C25H26N6O3/c1-18-8-3-4-10-20(18)24(25(33)27-14-15-34-2)31(19-9-7-13-26-16-19)23(32)17-30-22-12-6-5-11-21(22)28-29-30/h3-13,16,24H,14-15,17H2,1-2H3,(H,27,33)
InChIKeyUXJIBAOCKSHNQY-UHFFFAOYSA-N
XLogP2.67
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide (CID 3212062) is 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide is COCCNC(=O)C(c1ccccc1C)N(C(=O)Cn1nnc2ccccc21)c1cccnc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide?
The InChIKey is UXJIBAOCKSHNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-18-8-3-4-10-20(18)24(25(33)27-14-15-34-2)31(19-9-7-13-26-16-19)23(32)17-30-22-12-6-5-11-21(22)28-29-30/h3-13,16,24H,14-15,17H2,1-2H3,(H,27,33).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide has a molecular weight of 458.52 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 3212062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).