3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

C22H22N2O5 — CID 110576729

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(CC)C2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-3-11-27-16-8-5-14(6-9-16)19-20(22(26)24(4-2)21(19)25)23-15-7-10-17-18(12-15)29-13-28-17/h5-10,12,23H,3-4,11,13H2,1-2H3
InChIKeyPAADRZXFFKUJKR-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.42
Rot. Bonds7

About 3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110576729) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110576729
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(CC)C2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-3-11-27-16-8-5-14(6-9-16)19-20(22(26)24(4-2)21(19)25)23-15-7-10-17-18(12-15)29-13-28-17/h5-10,12,23H,3-4,11,13H2,1-2H3
InChIKeyPAADRZXFFKUJKR-UHFFFAOYSA-N
XLogP3.42
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551262
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572453
3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556219
3-(1,3-benzodioxol-5-ylamino)-4-(4-propan-2-yloxyphenyl)-1-propylpyrrole-2,5-dione
CID 110575182
3-(1,3-benzodioxol-5-ylamino)-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110574295
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110564123
3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545000
3-(1,3-benzodioxol-5-ylamino)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556705
1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584583
3-(1,3-benzodioxol-5-ylamino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547951
3-(1,3-benzodioxol-5-ylamino)-1-(2,5-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547553
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110550035

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110576729) is 3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(CC)C2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is PAADRZXFFKUJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-11-27-16-8-5-14(6-9-16)19-20(22(26)24(4-2)21(19)25)23-15-7-10-17-18(12-15)29-13-28-17/h5-10,12,23H,3-4,11,13H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 394.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).