3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide

C21H23N5O5 — CID 56523615

IUPAC3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
SMILESCNC(=O)COc1ccc(C(=O)NCc2nc(-c3ccc(OC)cc3)n[nH]2)cc1OC
InChIInChI=1S/C21H23N5O5/c1-22-19(27)12-31-16-9-6-14(10-17(16)30-3)21(28)23-11-18-24-20(26-25-18)13-4-7-15(29-2)8-5-13/h4-10H,11-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,25,26)
InChIKeyBBJSXXCWIMFKJO-UHFFFAOYSA-N
MW425.45 g/mol
LogP1.54
Rot. Bonds9

About 3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide

3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide (PubChem CID 56523615) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
PubChem CID56523615
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
SMILESCNC(=O)COc1ccc(C(=O)NCc2nc(-c3ccc(OC)cc3)n[nH]2)cc1OC
InChIInChI=1S/C21H23N5O5/c1-22-19(27)12-31-16-9-6-14(10-17(16)30-3)21(28)23-11-18-24-20(26-25-18)13-4-7-15(29-2)8-5-13/h4-10H,11-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,25,26)
InChIKeyBBJSXXCWIMFKJO-UHFFFAOYSA-N
XLogP1.54
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dipropoxybenzamide
CID 56524628
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56524427
2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524740
3-methoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 126537956
2-(2,5-dimethoxyphenyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 16672587
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 56524003
3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527800
3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527762
4-(diethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524736
3,4-dimethoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 71691502
2-hydroxy-4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 25106894

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide?
The IUPAC name of 3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide (CID 56523615) is 3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide.
What is the SMILES notation for 3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide?
The canonical SMILES for 3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide is CNC(=O)COc1ccc(C(=O)NCc2nc(-c3ccc(OC)cc3)n[nH]2)cc1OC.
What is the InChIKey of 3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide?
The InChIKey is BBJSXXCWIMFKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-22-19(27)12-31-16-9-6-14(10-17(16)30-3)21(28)23-11-18-24-20(26-25-18)13-4-7-15(29-2)8-5-13/h4-10H,11-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,25,26).
What are the key properties of 3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide?
3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide has a molecular weight of 425.45 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide is sourced from PubChem (CID 56523615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).