[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

C20H20N4O4 — CID 18141819

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2ccc(Cn3cncn3)cc2)c1
InChIInChI=1S/C20H20N4O4/c1-27-18-4-2-3-16(9-18)10-22-19(25)12-28-20(26)17-7-5-15(6-8-17)11-24-14-21-13-23-24/h2-9,13-14H,10-12H2,1H3,(H,22,25)
InChIKeyLRKBGVXACZVWSD-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.81
Rot. Bonds8

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 18141819) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID18141819
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2ccc(Cn3cncn3)cc2)c1
InChIInChI=1S/C20H20N4O4/c1-27-18-4-2-3-16(9-18)10-22-19(25)12-28-20(26)17-7-5-15(6-8-17)11-24-14-21-13-23-24/h2-9,13-14H,10-12H2,1H3,(H,22,25)
InChIKeyLRKBGVXACZVWSD-UHFFFAOYSA-N
XLogP1.81
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776937
N-[(3-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 78780331
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188381
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18158280
3-(3-methoxyphenyl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 31959825
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968009
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 18122694
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875944
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
2-(3,4-dichlorophenoxy)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55867604
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141816

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (CID 18141819) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is COc1cccc(CNC(=O)COC(=O)c2ccc(Cn3cncn3)cc2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is LRKBGVXACZVWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-27-18-4-2-3-16(9-18)10-22-19(25)12-28-20(26)17-7-5-15(6-8-17)11-24-14-21-13-23-24/h2-9,13-14H,10-12H2,1H3,(H,22,25).
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 380.40 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 18141819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).