3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione

C23H22N4O4 — CID 5009706

IUPAC3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2ccc(NCCNc3cccc4ccccc34)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C23H22N4O4/c1-15-13-22(28)26(23(15)29)17-9-10-20(21(14-17)27(30)31)25-12-11-24-19-8-4-6-16-5-2-3-7-18(16)19/h2-10,14-15,24-25H,11-13H2,1H3
InChIKeyLEWMWBXNBUFRJA-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.17
Rot. Bonds7

About 3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione

3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione (PubChem CID 5009706) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
PubChem CID5009706
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
SMILESCC1CC(=O)N(c2ccc(NCCNc3cccc4ccccc34)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C23H22N4O4/c1-15-13-22(28)26(23(15)29)17-9-10-20(21(14-17)27(30)31)25-12-11-24-19-8-4-6-16-5-2-3-7-18(16)19/h2-10,14-15,24-25H,11-13H2,1H3
InChIKeyLEWMWBXNBUFRJA-UHFFFAOYSA-N
XLogP4.17
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione
CID 98332198
(3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
CID 98332200
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
(3R)-1-[4-[(3-chlorophenyl)methylamino]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365128
1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 15994505
(3R)-1-(4-methyl-3-nitrophenyl)-N-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 9056660
(3aS,7aS)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697377
(3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98365254
(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424634
(1R,2S,6S,7R)-4-[3-nitro-4-(2-phenylethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365217
(1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365308
2-[4-[2-(3-methoxyphenyl)ethylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15996967

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione (CID 5009706) is 3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione is CC1CC(=O)N(c2ccc(NCCNc3cccc4ccccc34)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione?
The InChIKey is LEWMWBXNBUFRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15-13-22(28)26(23(15)29)17-9-10-20(21(14-17)27(30)31)25-12-11-24-19-8-4-6-16-5-2-3-7-18(16)19/h2-10,14-15,24-25H,11-13H2,1H3.
What are the key properties of 3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione?
3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione has a molecular weight of 418.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 5009706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).