3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

C25H31N3O5 — CID 110576502

IUPAC3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N(CCOC)CCOC)C(=O)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C25H31N3O5/c1-4-15-33-21-10-8-19(9-11-21)22-23(27(13-16-31-2)14-17-32-3)25(30)28(24(22)29)18-20-7-5-6-12-26-20/h5-12H,4,13-18H2,1-3H3
InChIKeyGVUSOBCDVHNTAB-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.75
Rot. Bonds13

About 3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110576502) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110576502
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N(CCOC)CCOC)C(=O)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C25H31N3O5/c1-4-15-33-21-10-8-19(9-11-21)22-23(27(13-16-31-2)14-17-32-3)25(30)28(24(22)29)18-20-7-5-6-12-26-20/h5-12H,4,13-18H2,1-3H3
InChIKeyGVUSOBCDVHNTAB-UHFFFAOYSA-N
XLogP2.75
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(N-ethylanilino)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576504
3-[bis(2-methoxyethyl)amino]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577493
3-phenylsulfanyl-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576509
3-[bis(2-methoxyethyl)amino]-1-(3-ethoxypropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577145
3-[bis(2-methoxyethyl)amino]-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577720
3-morpholin-4-yl-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576493
3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110572179
3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556213
3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576489
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576925
3-(4-methylphenyl)-4-(3-propoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110600524
3-[bis(2-methoxyethyl)amino]-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110543282

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (CID 110576502) is 3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N(CCOC)CCOC)C(=O)N(Cc3ccccn3)C2=O)cc1.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is GVUSOBCDVHNTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-4-15-33-21-10-8-19(9-11-21)22-23(27(13-16-31-2)14-17-32-3)25(30)28(24(22)29)18-20-7-5-6-12-26-20/h5-12H,4,13-18H2,1-3H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 453.54 g/mol, XLogP of 2.75, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methoxyethyl)amino]-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).