3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide

C26H26N4O4 — CID 55795864

IUPAC3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
SMILESCCOc1cc(C(=O)NCc2ccc(-n3cncn3)cc2)ccc1OCCOc1ccccc1
InChIInChI=1S/C26H26N4O4/c1-2-32-25-16-21(10-13-24(25)34-15-14-33-23-6-4-3-5-7-23)26(31)28-17-20-8-11-22(12-9-20)30-19-27-18-29-30/h3-13,16,18-19H,2,14-15,17H2,1H3,(H,28,31)
InChIKeyBBVZUWMKTFUXTL-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.05
Rot. Bonds11

About 3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide

3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide (PubChem CID 55795864) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
PubChem CID55795864
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
SMILESCCOc1cc(C(=O)NCc2ccc(-n3cncn3)cc2)ccc1OCCOc1ccccc1
InChIInChI=1S/C26H26N4O4/c1-2-32-25-16-21(10-13-24(25)34-15-14-33-23-6-4-3-5-7-23)26(31)28-17-20-8-11-22(12-9-20)30-19-27-18-29-30/h3-13,16,18-19H,2,14-15,17H2,1H3,(H,28,31)
InChIKeyBBVZUWMKTFUXTL-UHFFFAOYSA-N
XLogP4.05
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.05
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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Related Compounds

3-phenoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55732141
3-fluoro-4-methoxy-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 86992268
N-benzyl-3-ethoxy-4-propoxybenzamide
CID 4264811
3-ethoxy-4-(2-phenoxyethoxy)-N-(pyridin-2-ylmethyl)benzamide
CID 35511449
3-ethoxy-N-(2-methoxyethyl)-4-(2-phenoxyethoxy)benzamide
CID 35810602
N,3-diethoxy-4-(2-phenoxyethoxy)benzamide
CID 30689941
3-ethoxy-4-methoxy-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 39508576
4-(1,2,4-triazol-1-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 18286168
N-benzyl-3-ethoxy-4-phenylmethoxybenzamide
CID 2192321
N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 24535888
N-[(2-ethoxyphenyl)methyl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 71873306
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111880792

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide (CID 55795864) is 3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide is CCOc1cc(C(=O)NCc2ccc(-n3cncn3)cc2)ccc1OCCOc1ccccc1.
What is the InChIKey of 3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
The InChIKey is BBVZUWMKTFUXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-2-32-25-16-21(10-13-24(25)34-15-14-33-23-6-4-3-5-7-23)26(31)28-17-20-8-11-22(12-9-20)30-19-27-18-29-30/h3-13,16,18-19H,2,14-15,17H2,1H3,(H,28,31).
What are the key properties of 3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide?
3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide has a molecular weight of 458.52 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(2-phenoxyethoxy)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 55795864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).