N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline

C21H25FN8O4 — CID 159180580

IUPACN-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline
SMILESCCc1c(NN2C=NCC2)ccc2[nH]c(F)nc12.CCc1c([N+](=O)[O-])cc(C)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H14FN5.C9H11N3O4/c1-2-8-9(17-18-6-5-14-7-18)3-4-10-11(8)16-12(13)15-10;1-3-6-7(11(13)14)4-5(2)8(10)9(6)12(15)16/h3-4,7,17H,2,5-6H2,1H3,(H,15,16);4H,3,10H2,1-2H3
InChIKeyKMVITRNRNGJAHX-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.89
Rot. Bonds6

About N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline

N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline (PubChem CID 159180580) has the molecular formula C21H25FN8O4 and a molecular weight of 472.48 g/mol. Its IUPAC name is N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline
PubChem CID159180580
Molecular FormulaC21H25FN8O4
Molecular Weight472.48 g/mol
Exact Mass472.20
IUPAC NameN-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline
SMILESCCc1c(NN2C=NCC2)ccc2[nH]c(F)nc12.CCc1c([N+](=O)[O-])cc(C)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H14FN5.C9H11N3O4/c1-2-8-9(17-18-6-5-14-7-18)3-4-10-11(8)16-12(13)15-10;1-3-6-7(11(13)14)4-5(2)8(10)9(6)12(15)16/h3-4,7,17H,2,5-6H2,1H3,(H,15,16);4H,3,10H2,1-2H3
InChIKeyKMVITRNRNGJAHX-UHFFFAOYSA-N
XLogP3.89
TPSA168.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline 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

3-ethyl-6-methyl-2,4-dinitroaniline
CID 12051205
4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
CID 86733660
4-methyl-5-nitro-1H-benzimidazol-2-amine
CID 18400140
4,6-dinitro-7-pentyl-2-(trifluoromethyl)-1H-benzimidazole
CID 135677576
N-butyl-7-fluoro-5-nitroquinolin-8-amine
CID 83165198
4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 103594222
4-ethyl-5-(5-fluoro-2-nitrophenyl)-1H-pyrazol-3-amine
CID 60877526
2-fluoro-1-N-[(4-methylphenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 134489854
6-[5-(6-amino-4-methyl-5-nitro-2-pyridinyl)pentyl]-4-methyl-3-nitropyridin-2-amine
CID 139760813
5-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,2-oxazol-3-amine
CID 66198036
4-ethyl-2-N-methyl-5-nitrobenzene-1,2-diamine
CID 54117826
1-N-(4-ethylphenyl)-2-nitrobenzene-1,4-diamine
CID 82299917

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline?
The IUPAC name of N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline (CID 159180580) is N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline.
What is the SMILES notation for N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline?
The canonical SMILES for N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline is CCc1c(NN2C=NCC2)ccc2[nH]c(F)nc12.CCc1c([N+](=O)[O-])cc(C)c(N)c1[N+](=O)[O-].
What is the InChIKey of N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline?
The InChIKey is KMVITRNRNGJAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5.C9H11N3O4/c1-2-8-9(17-18-6-5-14-7-18)3-4-10-11(8)16-12(13)15-10;1-3-6-7(11(13)14)4-5(2)8(10)9(6)12(15)16/h3-4,7,17H,2,5-6H2,1H3,(H,15,16);4H,3,10H2,1-2H3.
What are the key properties of N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline?
N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline has a molecular weight of 472.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydroimidazol-1-yl)-4-ethyl-2-fluoro-1H-benzimidazol-5-amine;3-ethyl-6-methyl-2,4-dinitroaniline is sourced from PubChem (CID 159180580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).