2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide

C22H26N4O3 — CID 53008595

IUPAC2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccc(CC(=O)NCCc2n[nH]c(Cc3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-15-4-6-16(7-5-15)13-21-24-20(25-26-21)10-11-23-22(27)14-17-8-9-18(28-2)19(12-17)29-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyGAYKKRKSAGGCFE-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.62
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 53008595) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID53008595
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccc(CC(=O)NCCc2n[nH]c(Cc3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-15-4-6-16(7-5-15)13-21-24-20(25-26-21)10-11-23-22(27)14-17-8-9-18(28-2)19(12-17)29-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,27)(H,24,25,26)
InChIKeyGAYKKRKSAGGCFE-UHFFFAOYSA-N
XLogP2.62
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112994021
3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide
CID 53008599
2-(3,4-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7336900
[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79601139
2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53168923
1-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
CID 46354901
N-[2-[(2-chloroacetyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 108575225
N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]propanamide
CID 46354885
N-(4-methoxyphenyl)-2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 53168785
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
2-(3,4-dimethoxyphenyl)-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]acetamide
CID 26845125
2-(3,4-dimethoxyphenyl)-N-[3-(methylamino)propyl]acetamide
CID 43600817

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide (CID 53008595) is 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide is COc1ccc(CC(=O)NCCc2n[nH]c(Cc3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is GAYKKRKSAGGCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15-4-6-16(7-5-15)13-21-24-20(25-26-21)10-11-23-22(27)14-17-8-9-18(28-2)19(12-17)29-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide?
2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 394.48 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 53008595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).