(3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione

C20H21N3O4 — CID 98332198

IUPAC(3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione
SMILESC[C@H]1CC(=O)N(c2ccc(NCCCc3ccccc3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C20H21N3O4/c1-14-12-19(24)22(20(14)25)16-9-10-17(18(13-16)23(26)27)21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14,21H,5,8,11-12H2,1H3/t14-/m0/s1
InChIKeyKENYGFVSZXKWLW-AWEZNQCLSA-N
MW367.41 g/mol
LogP3.54
Rot. Bonds7

About (3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione

(3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione (PubChem CID 98332198) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione
PubChem CID98332198
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione
SMILESC[C@H]1CC(=O)N(c2ccc(NCCCc3ccccc3)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C20H21N3O4/c1-14-12-19(24)22(20(14)25)16-9-10-17(18(13-16)23(26)27)21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14,21H,5,8,11-12H2,1H3/t14-/m0/s1
InChIKeyKENYGFVSZXKWLW-AWEZNQCLSA-N
XLogP3.54
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3R)-1-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-3-methylpyrrolidine-2,5-dione
CID 98332200
3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 5009706
(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
4-iodo-2-nitro-N-(3-phenylpropyl)aniline
CID 66066656
(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
(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
2-[4-[2-(3-methoxyphenyl)ethylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15996967
(3aS,7aS)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697377
(1R,2S,6R,7R)-4-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365356
(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424634
(3aR,7aR)-2-[4-[2-(4-chlorophenyl)ethylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92539963

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione (CID 98332198) is (3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione is C[C@H]1CC(=O)N(c2ccc(NCCCc3ccccc3)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione?
The InChIKey is KENYGFVSZXKWLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14-12-19(24)22(20(14)25)16-9-10-17(18(13-16)23(26)27)21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14,21H,5,8,11-12H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione?
(3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione has a molecular weight of 367.41 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 98332198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).