4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide

C22H22N6O4 — CID 18565603

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide
SMILESCCOc1ccc(-n2nnnc2CNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N6O4/c1-2-32-16-11-9-15(10-12-16)28-19(24-25-26-28)14-23-20(29)8-5-13-27-21(30)17-6-3-4-7-18(17)22(27)31/h3-4,6-7,9-12H,2,5,8,13-14H2,1H3,(H,23,29)
InChIKeyCHKSSALGJMSVPH-UHFFFAOYSA-N
MW434.46 g/mol
LogP1.75
Rot. Bonds9

About 4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide (PubChem CID 18565603) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide
PubChem CID18565603
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide
SMILESCCOc1ccc(-n2nnnc2CNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N6O4/c1-2-32-16-11-9-15(10-12-16)28-19(24-25-26-28)14-23-20(29)8-5-13-27-21(30)17-6-3-4-7-18(17)22(27)31/h3-4,6-7,9-12H,2,5,8,13-14H2,1H3,(H,23,29)
InChIKeyCHKSSALGJMSVPH-UHFFFAOYSA-N
XLogP1.75
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.75
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

3-bromo-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]benzamide
CID 18565556
N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 55109238
(3S)-1-(4-ethoxyphenyl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 41128963
4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]-N-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
CID 29340715
2-methoxy-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]acetamide
CID 18565616
4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2677097
N'-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-ethoxybenzohydrazide
CID 8915094
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide
CID 108572147
2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 30937984
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide
CID 108538869

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide (CID 18565603) is 4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide is CCOc1ccc(-n2nnnc2CNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide?
The InChIKey is CHKSSALGJMSVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-2-32-16-11-9-15(10-12-16)28-19(24-25-26-28)14-23-20(29)8-5-13-27-21(30)17-6-3-4-7-18(17)22(27)31/h3-4,6-7,9-12H,2,5,8,13-14H2,1H3,(H,23,29).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide has a molecular weight of 434.46 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]butanamide is sourced from PubChem (CID 18565603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).