3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione

C24H26N2O5 — CID 110579114

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C24H26N2O5/c1-4-29-11-5-10-26-23(27)21(18-8-6-15(2)12-16(18)3)22(24(26)28)25-17-7-9-19-20(13-17)31-14-30-19/h6-9,12-13,25H,4-5,10-11,14H2,1-3H3
InChIKeyBKXQKNPXWULQTN-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.65
Rot. Bonds8

About 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione (PubChem CID 110579114) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
PubChem CID110579114
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C24H26N2O5/c1-4-29-11-5-10-26-23(27)21(18-8-6-15(2)12-16(18)3)22(24(26)28)25-17-7-9-19-20(13-17)31-14-30-19/h6-9,12-13,25H,4-5,10-11,14H2,1-3H3
InChIKeyBKXQKNPXWULQTN-UHFFFAOYSA-N
XLogP3.65
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110578361
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572453
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549200
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110568269
3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110559792
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579098
N-(1,3-benzodioxol-5-yl)-2-[3-(3-ethoxypropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 17423258
3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556219
3-(1,3-benzodioxol-5-ylamino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547951
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110579121
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-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110564123

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione (CID 110579114) is 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione is CCOCCCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(C)cc2C)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The InChIKey is BKXQKNPXWULQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-29-11-5-10-26-23(27)21(18-8-6-15(2)12-16(18)3)22(24(26)28)25-17-7-9-19-20(13-17)31-14-30-19/h6-9,12-13,25H,4-5,10-11,14H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione has a molecular weight of 422.48 g/mol, XLogP of 3.65, 8 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)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110579114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).