2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide

C22H25N5O3 — CID 156613428

IUPAC2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide
SMILESCCc1ccccc1OCC(=O)N(CC(=O)NC)Cc1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H25N5O3/c1-3-18-6-4-5-7-20(18)30-14-22(29)26(13-21(28)23-2)12-17-8-10-19(11-9-17)27-16-24-15-25-27/h4-11,15-16H,3,12-14H2,1-2H3,(H,23,28)
InChIKeyDUJWKHCSHDYNGS-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.98
Rot. Bonds9

About 2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide

2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide (PubChem CID 156613428) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide
PubChem CID156613428
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide
SMILESCCc1ccccc1OCC(=O)N(CC(=O)NC)Cc1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H25N5O3/c1-3-18-6-4-5-7-20(18)30-14-22(29)26(13-21(28)23-2)12-17-8-10-19(11-9-17)27-16-24-15-25-27/h4-11,15-16H,3,12-14H2,1-2H3,(H,23,28)
InChIKeyDUJWKHCSHDYNGS-UHFFFAOYSA-N
XLogP1.98
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide?
The IUPAC name of 2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide (CID 156613428) is 2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide is CCc1ccccc1OCC(=O)N(CC(=O)NC)Cc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide?
The InChIKey is DUJWKHCSHDYNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-3-18-6-4-5-7-20(18)30-14-22(29)26(13-21(28)23-2)12-17-8-10-19(11-9-17)27-16-24-15-25-27/h4-11,15-16H,3,12-14H2,1-2H3,(H,23,28).
What are the key properties of 2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide?
2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide has a molecular weight of 407.47 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethylphenoxy)acetyl]-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-N-methylacetamide is sourced from PubChem (CID 156613428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).