2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide

C20H18N6O4 — CID 9055787

IUPAC2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nnc(CCN3C(=O)c4ccccc4C3=O)n2)cc1
InChIInChI=1S/C20H18N6O4/c1-30-14-8-6-13(7-9-14)21-18(27)12-26-23-17(22-24-26)10-11-25-19(28)15-4-2-3-5-16(15)20(25)29/h2-9H,10-12H2,1H3,(H,21,27)
InChIKeyYJRBROJLUJSCMR-UHFFFAOYSA-N
MW406.40 g/mol
LogP1.16
Rot. Bonds7

About 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide

2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 9055787) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID9055787
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Name2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nnc(CCN3C(=O)c4ccccc4C3=O)n2)cc1
InChIInChI=1S/C20H18N6O4/c1-30-14-8-6-13(7-9-14)21-18(27)12-26-23-17(22-24-26)10-11-25-19(28)15-4-2-3-5-16(15)20(25)29/h2-9H,10-12H2,1H3,(H,21,27)
InChIKeyYJRBROJLUJSCMR-UHFFFAOYSA-N
XLogP1.16
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9055796
2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione
CID 8520064
4-methoxy-N-[2-[2-[2-(4-methylanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide
CID 1463805
2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520015
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 19259064
N-(4-methoxyphenyl)-2-[5-[2-[(2-phenoxyacetyl)amino]phenyl]tetrazol-2-yl]acetamide
CID 1463830
N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide
CID 8650800
2-[2-[2-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520261
[(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate
CID 71733238
3-(1,3-dioxoisoindol-2-yl)propyl N-(4-methoxyphenyl)carbamate
CID 4192304
2-[5-(phenoxymethyl)tetrazol-2-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 8868304
4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methoxyphenoxy)phenyl]butanamide
CID 34168388

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide (CID 9055787) is 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2nnc(CCN3C(=O)c4ccccc4C3=O)n2)cc1.
What is the InChIKey of 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is YJRBROJLUJSCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4/c1-30-14-8-6-13(7-9-14)21-18(27)12-26-23-17(22-24-26)10-11-25-19(28)15-4-2-3-5-16(15)20(25)29/h2-9H,10-12H2,1H3,(H,21,27).
What are the key properties of 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide?
2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 406.40 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 9055787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).