2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide

C25H25N5O3 — CID 1283006

IUPAC2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C25H25N5O3/c1-18-6-11-24(23(16-18)30-27-21-4-2-3-5-22(21)28-30)33-17-25(31)26-19-7-9-20(10-8-19)29-12-14-32-15-13-29/h2-11,16H,12-15,17H2,1H3,(H,26,31)
InChIKeyNCWUWPFUOOWCRT-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.58
Rot. Bonds6

About 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide

2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 1283006) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID1283006
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C25H25N5O3/c1-18-6-11-24(23(16-18)30-27-21-4-2-3-5-22(21)28-30)33-17-25(31)26-19-7-9-20(10-8-19)29-12-14-32-15-13-29/h2-11,16H,12-15,17H2,1H3,(H,26,31)
InChIKeyNCWUWPFUOOWCRT-UHFFFAOYSA-N
XLogP3.58
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide (CID 1283006) is 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide is Cc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is NCWUWPFUOOWCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-18-6-11-24(23(16-18)30-27-21-4-2-3-5-22(21)28-30)33-17-25(31)26-19-7-9-20(10-8-19)29-12-14-32-15-13-29/h2-11,16H,12-15,17H2,1H3,(H,26,31).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 443.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 1283006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).