2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H28N4O4 — CID 3372372

IUPAC2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCN(CC)CCN(C)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28N4O4/c1-4-23(5-2)13-12-22(3)18-11-10-15(14-19(18)25(28)29)24-20(26)16-8-6-7-9-17(16)21(24)27/h6-7,10-11,14,16-17H,4-5,8-9,12-13H2,1-3H3
InChIKeyHBENUUNTQSRYDY-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.83
Rot. Bonds8

About 2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3372372) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3372372
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCN(CC)CCN(C)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28N4O4/c1-4-23(5-2)13-12-22(3)18-11-10-15(14-19(18)25(28)29)24-20(26)16-8-6-7-9-17(16)21(24)27/h6-7,10-11,14,16-17H,4-5,8-9,12-13H2,1-3H3
InChIKeyHBENUUNTQSRYDY-UHFFFAOYSA-N
XLogP2.83
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3372372) is 2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCN(CC)CCN(C)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HBENUUNTQSRYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-4-23(5-2)13-12-22(3)18-11-10-15(14-19(18)25(28)29)24-20(26)16-8-6-7-9-17(16)21(24)27/h6-7,10-11,14,16-17H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 400.48 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(diethylamino)ethyl-methylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3372372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).