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

C25H23N5O4 — CID 110541184

IUPAC3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCCN(CCc1ccncc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(Cc2ccncc2)C1=O
InChIInChI=1S/C25H23N5O4/c1-2-28(16-11-18-7-12-26-13-8-18)23-22(20-3-5-21(6-4-20)30(33)34)24(31)29(25(23)32)17-19-9-14-27-15-10-19/h3-10,12-15H,2,11,16-17H2,1H3
InChIKeyDMLOETREQIPUOO-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.23
Rot. Bonds9

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

3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 110541184) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
PubChem CID110541184
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCCN(CCc1ccncc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(Cc2ccncc2)C1=O
InChIInChI=1S/C25H23N5O4/c1-2-28(16-11-18-7-12-26-13-8-18)23-22(20-3-5-21(6-4-20)30(33)34)24(31)29(25(23)32)17-19-9-14-27-15-10-19/h3-10,12-15H,2,11,16-17H2,1H3
InChIKeyDMLOETREQIPUOO-UHFFFAOYSA-N
XLogP3.23
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541583
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-propylpyrrole-2,5-dione
CID 110569612
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110570042
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110569729
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572951
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-methoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110556824
3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541122
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110551554
3-anilino-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110585085
3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541199
3-(3,4-dimethylphenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110548396
3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541023

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (CID 110541184) is 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is CCN(CCc1ccncc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(Cc2ccncc2)C1=O.
What is the InChIKey of 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is DMLOETREQIPUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-2-28(16-11-18-7-12-26-13-8-18)23-22(20-3-5-21(6-4-20)30(33)34)24(31)29(25(23)32)17-19-9-14-27-15-10-19/h3-10,12-15H,2,11,16-17H2,1H3.
What are the key properties of 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 457.49 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).