2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione

C21H21N3O4 — CID 10385042

IUPAC2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H21N3O4/c25-20-18-7-6-17(24(27)28)12-19(18)21(26)23(20)14-16-8-10-22(11-9-16)13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2
InChIKeyCJWDGZCCFKEZLS-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.10
Rot. Bonds5

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

2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione (PubChem CID 10385042) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione
PubChem CID10385042
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H21N3O4/c25-20-18-7-6-17(24(27)28)12-19(18)21(26)23(20)14-16-8-10-22(11-9-16)13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2
InChIKeyCJWDGZCCFKEZLS-UHFFFAOYSA-N
XLogP3.10
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione
CID 10002656
5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione
CID 10473914
2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999922
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
4-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]benzonitrile
CID 2636007
2-[(4-tert-butylphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16796676
2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione
CID 17362764
3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one
CID 135412395
1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine
CID 21210150
bis[2-(1-benzylpiperidin-4-yl)-4-nitrophenyl] carbonate
CID 176894862
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135595401

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione (CID 10385042) is 2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione?
The InChIKey is CJWDGZCCFKEZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-20-18-7-6-17(24(27)28)12-19(18)21(26)23(20)14-16-8-10-22(11-9-16)13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione?
2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione has a molecular weight of 379.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)methyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 10385042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).