2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione

C23H27N3O5 — CID 14985674

IUPAC2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione
SMILESCCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC)c1
InChIInChI=1S/C23H27N3O5/c1-3-24(16-17-8-7-9-19(14-17)31-2)12-5-4-6-13-25-22(27)20-11-10-18(26(29)30)15-21(20)23(25)28/h7-11,14-15H,3-6,12-13,16H2,1-2H3
InChIKeyVCBJKAQWKYWNIC-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.89
Rot. Bonds11

About 2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione

2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione (PubChem CID 14985674) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione
PubChem CID14985674
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione
SMILESCCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC)c1
InChIInChI=1S/C23H27N3O5/c1-3-24(16-17-8-7-9-19(14-17)31-2)12-5-4-6-13-25-22(27)20-11-10-18(26(29)30)15-21(20)23(25)28/h7-11,14-15H,3-6,12-13,16H2,1-2H3
InChIKeyVCBJKAQWKYWNIC-UHFFFAOYSA-N
XLogP3.89
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione (CID 14985674) is 2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione is CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC)c1.
What is the InChIKey of 2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione?
The InChIKey is VCBJKAQWKYWNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-3-24(16-17-8-7-9-19(14-17)31-2)12-5-4-6-13-25-22(27)20-11-10-18(26(29)30)15-21(20)23(25)28/h7-11,14-15H,3-6,12-13,16H2,1-2H3.
What are the key properties of 2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione?
2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione has a molecular weight of 425.49 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[ethyl-[(3-methoxyphenyl)methyl]amino]pentyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 14985674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).