1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione

C27H27N3O3 — CID 110560884

IUPAC1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(c3ccccc3)=C(N(CC)CCc3ccncc3)C2=O)cc1
InChIInChI=1S/C27H27N3O3/c1-3-29(19-16-20-14-17-28-18-15-20)25-24(21-8-6-5-7-9-21)26(31)30(27(25)32)22-10-12-23(13-11-22)33-4-2/h5-15,17-18H,3-4,16,19H2,1-2H3
InChIKeyNDXZITMSFIAXMV-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.33
Rot. Bonds9

About 1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione

1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione (PubChem CID 110560884) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione
PubChem CID110560884
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(c3ccccc3)=C(N(CC)CCc3ccncc3)C2=O)cc1
InChIInChI=1S/C27H27N3O3/c1-3-29(19-16-20-14-17-28-18-15-20)25-24(21-8-6-5-7-9-21)26(31)30(27(25)32)22-10-12-23(13-11-22)33-4-2/h5-15,17-18H,3-4,16,19H2,1-2H3
InChIKeyNDXZITMSFIAXMV-UHFFFAOYSA-N
XLogP4.33
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561554
3-[benzyl(ethyl)amino]-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560882
4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110558086
1-[4-(dimethylamino)phenyl]-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571794
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110558119
4-[3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110545834
1-(3,5-dimethylphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573340
1-(2,3-dimethylphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557501
3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110546452
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576925
3-[bis(2-methoxyethyl)amino]-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110547832
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551554

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione (CID 110560884) is 1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(c3ccccc3)=C(N(CC)CCc3ccncc3)C2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione?
The InChIKey is NDXZITMSFIAXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-29(19-16-20-14-17-28-18-15-20)25-24(21-8-6-5-7-9-21)26(31)30(27(25)32)22-10-12-23(13-11-22)33-4-2/h5-15,17-18H,3-4,16,19H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione?
1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione has a molecular weight of 441.53 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).