3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C23H24N2O5 — CID 110559792

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCC(C)OCCCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccccc2)C1=O
InChIInChI=1S/C23H24N2O5/c1-15(2)28-12-6-11-25-22(26)20(16-7-4-3-5-8-16)21(23(25)27)24-17-9-10-18-19(13-17)30-14-29-18/h3-5,7-10,13,15,24H,6,11-12,14H2,1-2H3
InChIKeyDHCBAAWZMDSFKK-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.42
Rot. Bonds8

About 3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110559792) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110559792
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCC(C)OCCCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccccc2)C1=O
InChIInChI=1S/C23H24N2O5/c1-15(2)28-12-6-11-25-22(26)20(16-7-4-3-5-8-16)21(23(25)27)24-17-9-10-18-19(13-17)30-14-29-18/h3-5,7-10,13,15,24H,6,11-12,14H2,1-2H3
InChIKeyDHCBAAWZMDSFKK-UHFFFAOYSA-N
XLogP3.42
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.42
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-(3,4-dimethylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549200
3-(4-fluoroanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594670
3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110566021
3-phenyl-1-(3-propan-2-yloxypropyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110594676
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-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556219
3-(5-chloro-2-methylanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594677
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572453
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594328
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-propoxyphenyl)pyrrole-2,5-dione
CID 110576729
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-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110559792) is 3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is CC(C)OCCCN1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccccc2)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is DHCBAAWZMDSFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-15(2)28-12-6-11-25-22(26)20(16-7-4-3-5-8-16)21(23(25)27)24-17-9-10-18-19(13-17)30-14-29-18/h3-5,7-10,13,15,24H,6,11-12,14H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 408.45 g/mol, XLogP of 3.42, 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-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110559792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).