N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide

C20H16N6O6 — CID 108542164

IUPACN-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H16N6O6/c27-17(9-25-19(29)13-3-2-12(26(31)32)8-14(13)20(25)30)21-5-6-22-18(28)11-1-4-15-16(7-11)24-10-23-15/h1-4,7-8,10H,5-6,9H2,(H,21,27)(H,22,28)(H,23,24)
InChIKeyZGSPFUXZCOSNML-UHFFFAOYSA-N
MW436.38 g/mol
LogP0.61
Rot. Bonds7

About N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide

N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 108542164) has the molecular formula C20H16N6O6 and a molecular weight of 436.38 g/mol. Its IUPAC name is N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID108542164
Molecular FormulaC20H16N6O6
Molecular Weight436.38 g/mol
Exact Mass436.11
IUPAC NameN-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H16N6O6/c27-17(9-25-19(29)13-3-2-12(26(31)32)8-14(13)20(25)30)21-5-6-22-18(28)11-1-4-15-16(7-11)24-10-23-15/h1-4,7-8,10H,5-6,9H2,(H,21,27)(H,22,28)(H,23,24)
InChIKeyZGSPFUXZCOSNML-UHFFFAOYSA-N
XLogP0.61
TPSA167.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 50.61
H-Bond Donors ≤ 53
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'}

Analyze N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide 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

4-(dimethylamino)-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108542718
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
CID 108537343
2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108538248
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108542722
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide
CID 8520446
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
butyl N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
CID 108574073
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108574053
4-hydroxy-3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 108730226
N-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108574055

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide (CID 108542164) is N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCNC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is ZGSPFUXZCOSNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O6/c27-17(9-25-19(29)13-3-2-12(26(31)32)8-14(13)20(25)30)21-5-6-22-18(28)11-1-4-15-16(7-11)24-10-23-15/h1-4,7-8,10H,5-6,9H2,(H,21,27)(H,22,28)(H,23,24).
What are the key properties of N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide?
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 436.38 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 108542164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).