3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione

C19H17ClN2O4 — CID 2877731

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1Cl
InChIInChI=1S/C19H17ClN2O4/c1-11-2-4-13(7-14(11)20)22-18(23)8-15(19(22)24)21-9-12-3-5-16-17(6-12)26-10-25-16/h2-7,15,21H,8-10H2,1H3
InChIKeyBGPNXUWRKYVFOK-UHFFFAOYSA-N
MW372.81 g/mol
LogP2.80
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione

3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 2877731) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID2877731
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1Cl
InChIInChI=1S/C19H17ClN2O4/c1-11-2-4-13(7-14(11)20)22-18(23)8-15(19(22)24)21-9-12-3-5-16-17(6-12)26-10-25-16/h2-7,15,21H,8-10H2,1H3
InChIKeyBGPNXUWRKYVFOK-UHFFFAOYSA-N
XLogP2.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione (CID 2877731) is 3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(NCc3ccc4c(c3)OCO4)C2=O)cc1Cl.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is BGPNXUWRKYVFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-11-2-4-13(7-14(11)20)22-18(23)8-15(19(22)24)21-9-12-3-5-16-17(6-12)26-10-25-16/h2-7,15,21H,8-10H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione?
3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 372.81 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2877731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).