3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione

C19H25N3O6 — CID 110541945

IUPAC3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
SMILESCOCCN(CCOC)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(C(C)C)C1=O
InChIInChI=1S/C19H25N3O6/c1-13(2)21-18(23)16(14-5-7-15(8-6-14)22(25)26)17(19(21)24)20(9-11-27-3)10-12-28-4/h5-8,13H,9-12H2,1-4H3
InChIKeyWDIXGAJHAPXRDY-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.68
Rot. Bonds10

About 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione

3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione (PubChem CID 110541945) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
PubChem CID110541945
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
SMILESCOCCN(CCOC)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(C(C)C)C1=O
InChIInChI=1S/C19H25N3O6/c1-13(2)21-18(23)16(14-5-7-15(8-6-14)22(25)26)17(19(21)24)20(9-11-27-3)10-12-28-4/h5-8,13H,9-12H2,1-4H3
InChIKeyWDIXGAJHAPXRDY-UHFFFAOYSA-N
XLogP1.68
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.68
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-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541249
3-(N-methylanilino)-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110541949
3-(4-nitrophenyl)-1-propan-2-yl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110541926
3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110585459
1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110541450
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541583
3-[bis(2-methoxyethyl)amino]-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569653
3-[bis(2-methoxyethyl)amino]-4-(4-fluorophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110544304
N-[4-[4-[bis(2-methoxyethyl)amino]-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562772
3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110541948
3-[bis(2-methoxyethyl)amino]-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556213
1-(2-methoxyethyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110541447

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione (CID 110541945) is 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione is COCCN(CCOC)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(C(C)C)C1=O.
What is the InChIKey of 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The InChIKey is WDIXGAJHAPXRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-13(2)21-18(23)16(14-5-7-15(8-6-14)22(25)26)17(19(21)24)20(9-11-27-3)10-12-28-4/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione?
3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione has a molecular weight of 391.42 g/mol, XLogP of 1.68, 10 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-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110541945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).