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

C23H26N4O5 — CID 110541583

IUPAC3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCN(CCc1ccncc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(CCCOC)C1=O
InChIInChI=1S/C23H26N4O5/c1-3-25(15-11-17-9-12-24-13-10-17)21-20(18-5-7-19(8-6-18)27(30)31)22(28)26(23(21)29)14-4-16-32-2/h5-10,12-13H,3-4,11,14-16H2,1-2H3
InChIKeyOSVSLMSMFCDHRC-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.67
Rot. Bonds11

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

3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541583) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541583
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCN(CCc1ccncc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(CCCOC)C1=O
InChIInChI=1S/C23H26N4O5/c1-3-25(15-11-17-9-12-24-13-10-17)21-20(18-5-7-19(8-6-18)27(30)31)22(28)26(23(21)29)14-4-16-32-2/h5-10,12-13H,3-4,11,14-16H2,1-2H3
InChIKeyOSVSLMSMFCDHRC-UHFFFAOYSA-N
XLogP2.67
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-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-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110569729
3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541249
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]-4-(4-methoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110556824
1-(3-butoxypropyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553596
3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541245
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110566173
1-butyl-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552890
3-(4-chlorophenyl)-4-[ethyl(2-pyridin-4-ylethyl)amino]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110570042

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541583) is 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CCN(CCc1ccncc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(CCCOC)C1=O.
What is the InChIKey of 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is OSVSLMSMFCDHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-3-25(15-11-17-9-12-24-13-10-17)21-20(18-5-7-19(8-6-18)27(30)31)22(28)26(23(21)29)14-4-16-32-2/h5-10,12-13H,3-4,11,14-16H2,1-2H3.
What are the key properties of 3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 438.48 g/mol, XLogP of 2.67, 11 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]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).