3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione

C26H32N2O3 — CID 110551216

IUPAC3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N(CC)Cc2ccccc2)C1=O
InChIInChI=1S/C26H32N2O3/c1-5-16-28-25(29)23(21-12-14-22(15-13-21)31-18-19(3)4)24(26(28)30)27(6-2)17-20-10-8-7-9-11-20/h7-15,19H,5-6,16-18H2,1-4H3
InChIKeyCDJSEJQSTMXVHW-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.73
Rot. Bonds10

About 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione

3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione (PubChem CID 110551216) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
PubChem CID110551216
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N(CC)Cc2ccccc2)C1=O
InChIInChI=1S/C26H32N2O3/c1-5-16-28-25(29)23(21-12-14-22(15-13-21)31-18-19(3)4)24(26(28)30)27(6-2)17-20-10-8-7-9-11-20/h7-15,19H,5-6,16-18H2,1-4H3
InChIKeyCDJSEJQSTMXVHW-UHFFFAOYSA-N
XLogP4.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione (CID 110551216) is 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(c2ccc(OCC(C)C)cc2)=C(N(CC)Cc2ccccc2)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione?
The InChIKey is CDJSEJQSTMXVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-5-16-28-25(29)23(21-12-14-22(15-13-21)31-18-19(3)4)24(26(28)30)27(6-2)17-20-10-8-7-9-11-20/h7-15,19H,5-6,16-18H2,1-4H3.
What are the key properties of 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione has a molecular weight of 420.55 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110551216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).