2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione

C24H29N3O6 — CID 14985727

IUPAC2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione
SMILESCCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC)c1OC
InChIInChI=1S/C24H29N3O6/c1-4-25(16-17-9-8-10-21(32-2)22(17)33-3)13-6-5-7-14-26-23(28)19-12-11-18(27(30)31)15-20(19)24(26)29/h8-12,15H,4-7,13-14,16H2,1-3H3
InChIKeyODBWMWPTKWDFGF-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.90
Rot. Bonds12

About 2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione

2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione (PubChem CID 14985727) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione
PubChem CID14985727
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione
SMILESCCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC)c1OC
InChIInChI=1S/C24H29N3O6/c1-4-25(16-17-9-8-10-21(32-2)22(17)33-3)13-6-5-7-14-26-23(28)19-12-11-18(27(30)31)15-20(19)24(26)29/h8-12,15H,4-7,13-14,16H2,1-3H3
InChIKeyODBWMWPTKWDFGF-UHFFFAOYSA-N
XLogP3.90
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione (CID 14985727) is 2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione is CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC)c1OC.
What is the InChIKey of 2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione?
The InChIKey is ODBWMWPTKWDFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-4-25(16-17-9-8-10-21(32-2)22(17)33-3)13-6-5-7-14-26-23(28)19-12-11-18(27(30)31)15-20(19)24(26)29/h8-12,15H,4-7,13-14,16H2,1-3H3.
What are the key properties of 2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione?
2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione has a molecular weight of 455.51 g/mol, XLogP of 3.90, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,3-dimethoxyphenyl)methyl-ethylamino]pentyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 14985727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).