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

C25H26N6O4 — CID 655872

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide
SMILESCOCCNC(=O)C(c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1
InChIInChI=1S/C25H26N6O4/c1-34-14-13-27-25(33)24(18-7-5-9-20(15-18)35-2)31(19-8-6-12-26-16-19)23(32)17-30-22-11-4-3-10-21(22)28-29-30/h3-12,15-16,24H,13-14,17H2,1-2H3,(H,27,33)
InChIKeyWJDHEANDPICURG-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.37
Rot. Bonds10

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

2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide (PubChem CID 655872) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide
PubChem CID655872
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide
SMILESCOCCNC(=O)C(c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1
InChIInChI=1S/C25H26N6O4/c1-34-14-13-27-25(33)24(18-7-5-9-20(15-18)35-2)31(19-8-6-12-26-16-19)23(32)17-30-22-11-4-3-10-21(22)28-29-30/h3-12,15-16,24H,13-14,17H2,1-2H3,(H,27,33)
InChIKeyWJDHEANDPICURG-UHFFFAOYSA-N
XLogP2.37
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide (CID 655872) is 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide is COCCNC(=O)C(c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide?
The InChIKey is WJDHEANDPICURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-34-14-13-27-25(33)24(18-7-5-9-20(15-18)35-2)31(19-8-6-12-26-16-19)23(32)17-30-22-11-4-3-10-21(22)28-29-30/h3-12,15-16,24H,13-14,17H2,1-2H3,(H,27,33).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide has a molecular weight of 474.52 g/mol, XLogP of 2.37, 10 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]-N-(2-methoxyethyl)-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 655872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).