3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione

C29H31N3O2 — CID 110548396

IUPAC3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESCCN(CCc1ccncc1)C1=C(c2ccc(C)c(C)c2)C(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C29H31N3O2/c1-4-31(18-14-24-12-16-30-17-13-24)27-26(25-11-10-21(2)22(3)20-25)28(33)32(29(27)34)19-15-23-8-6-5-7-9-23/h5-13,16-17,20H,4,14-15,18-19H2,1-3H3
InChIKeyGXYJAOPRJJMGNN-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.59
Rot. Bonds9

About 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione (PubChem CID 110548396) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione
PubChem CID110548396
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESCCN(CCc1ccncc1)C1=C(c2ccc(C)c(C)c2)C(=O)N(CCc2ccccc2)C1=O
InChIInChI=1S/C29H31N3O2/c1-4-31(18-14-24-12-16-30-17-13-24)27-26(25-11-10-21(2)22(3)20-25)28(33)32(29(27)34)19-15-23-8-6-5-7-9-23/h5-13,16-17,20H,4,14-15,18-19H2,1-3H3
InChIKeyGXYJAOPRJJMGNN-UHFFFAOYSA-N
XLogP4.59
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552382
3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110549861
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572951
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-propylpyrrole-2,5-dione
CID 110569612
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561554
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110569729
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110570042
1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552890
1-(3,5-dimethylphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573340
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541184
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576925
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110543180

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione (CID 110548396) is 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione is CCN(CCc1ccncc1)C1=C(c2ccc(C)c(C)c2)C(=O)N(CCc2ccccc2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione?
The InChIKey is GXYJAOPRJJMGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-4-31(18-14-24-12-16-30-17-13-24)27-26(25-11-10-21(2)22(3)20-25)28(33)32(29(27)34)19-15-23-8-6-5-7-9-23/h5-13,16-17,20H,4,14-15,18-19H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione has a molecular weight of 453.59 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110548396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).