2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione

C22H22N4O5 — CID 27999922

IUPAC2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESCc1cccc(CN2CCN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)c1
InChIInChI=1S/C22H22N4O5/c1-15-3-2-4-16(11-15)13-23-7-9-24(10-8-23)20(27)14-25-21(28)18-6-5-17(26(30)31)12-19(18)22(25)29/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyXSYBSHVJMVDWNF-UHFFFAOYSA-N
MW422.44 g/mol
LogP1.84
Rot. Bonds5

About 2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione

2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione (PubChem CID 27999922) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
PubChem CID27999922
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESCc1cccc(CN2CCN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)c1
InChIInChI=1S/C22H22N4O5/c1-15-3-2-4-16(11-15)13-23-7-9-24(10-8-23)20(27)14-25-21(28)18-6-5-17(26(30)31)12-19(18)22(25)29/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyXSYBSHVJMVDWNF-UHFFFAOYSA-N
XLogP1.84
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108569648
2-[2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108536816
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
CID 108569641
5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione
CID 108543719
5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 39713096
2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108742590
2-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108934965
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione (CID 27999922) is 2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione is Cc1cccc(CN2CCN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)c1.
What is the InChIKey of 2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is XSYBSHVJMVDWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-15-3-2-4-16(11-15)13-23-7-9-24(10-8-23)20(27)14-25-21(28)18-6-5-17(26(30)31)12-19(18)22(25)29/h2-6,11-12H,7-10,13-14H2,1H3.
What are the key properties of 2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 422.44 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 27999922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).