N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide

C18H18N4O4 — CID 2973476

IUPACN-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide
SMILESCCn1c(=O)n(CC)c2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C18H18N4O4/c1-3-20-15-10-9-12(11-16(15)21(4-2)18(20)24)19-17(23)13-7-5-6-8-14(13)22(25)26/h5-11H,3-4H2,1-2H3,(H,19,23)
InChIKeyJLWMJNNHCQRXRJ-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.00
Rot. Bonds5

About N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide

N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide (PubChem CID 2973476) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide
PubChem CID2973476
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide
SMILESCCn1c(=O)n(CC)c2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C18H18N4O4/c1-3-20-15-10-9-12(11-16(15)21(4-2)18(20)24)19-17(23)13-7-5-6-8-14(13)22(25)26/h5-11H,3-4H2,1-2H3,(H,19,23)
InChIKeyJLWMJNNHCQRXRJ-UHFFFAOYSA-N
XLogP3.00
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
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'}

Analyze N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide 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-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide
CID 25299288
N-(4-ethoxyphenyl)-2-nitrobenzamide
CID 711444
ethane;2-nitro-N-(3-propylphenyl)benzamide
CID 90843010
2-carboxy-4-[(2-nitrobenzoyl)amino]phenolate
CID 54714318
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide
CID 135357517
N-(4-formylphenyl)-2-nitrobenzamide
CID 25179247
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzamide
CID 64786319
2-nitro-N-pyridin-4-ylbenzamide
CID 766646
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(3-nitrophenyl)propanamide
CID 25299229
2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide
CID 2179848

Frequently Asked Questions

What is the IUPAC name of N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide?
The IUPAC name of N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide (CID 2973476) is N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide?
The canonical SMILES for N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide is CCn1c(=O)n(CC)c2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide?
The InChIKey is JLWMJNNHCQRXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-3-20-15-10-9-12(11-16(15)21(4-2)18(20)24)19-17(23)13-7-5-6-8-14(13)22(25)26/h5-11H,3-4H2,1-2H3,(H,19,23).
What are the key properties of N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide?
N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide has a molecular weight of 354.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide is sourced from PubChem (CID 2973476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).