3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione

C21H21N3O5 — CID 110541023

IUPAC3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N(C)CCO)C2=O)cc1
InChIInChI=1S/C21H21N3O5/c1-14-3-5-15(6-4-14)13-23-20(26)18(19(21(23)27)22(2)11-12-25)16-7-9-17(10-8-16)24(28)29/h3-10,25H,11-13H2,1-2H3
InChIKeyIKWORRQJXPEHHF-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.11
Rot. Bonds7

About 3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione

3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541023) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541023
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(CN2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N(C)CCO)C2=O)cc1
InChIInChI=1S/C21H21N3O5/c1-14-3-5-15(6-4-14)13-23-20(26)18(19(21(23)27)22(2)11-12-25)16-7-9-17(10-8-16)24(28)29/h3-10,25H,11-13H2,1-2H3
InChIKeyIKWORRQJXPEHHF-UHFFFAOYSA-N
XLogP2.11
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-hydroxyethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571952
3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542433
1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542097
3-(4-chlorophenyl)-1-ethyl-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110569652
3-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110569436
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541184
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
CID 110560289
3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580675
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-propylpyrrole-2,5-dione
CID 110543733
3-(3,4-dimethylphenyl)-1-ethyl-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110548906
3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541199
3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110575021

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541023) is 3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1ccc(CN2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N(C)CCO)C2=O)cc1.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is IKWORRQJXPEHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-14-3-5-15(6-4-14)13-23-20(26)18(19(21(23)27)22(2)11-12-25)16-7-9-17(10-8-16)24(28)29/h3-10,25H,11-13H2,1-2H3.
What are the key properties of 3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 395.42 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).