N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline

C19H28N4O4 — CID 51717850

IUPACN-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline
SMILESCCCC(C)(C)[C@H]1C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H](C)C1
InChIInChI=1S/C19H28N4O4/c1-5-8-19(3,4)14-9-13(2)10-15(11-14)20-21-17-7-6-16(22(24)25)12-18(17)23(26)27/h6-7,12-14,21H,5,8-11H2,1-4H3/b20-15+/t13-,14-/m1/s1
InChIKeyDIYFSYBOKDUFNM-PQLLLQIDSA-N
MW376.46 g/mol
LogP5.53
Rot. Bonds7

About N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline

N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline (PubChem CID 51717850) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline
PubChem CID51717850
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC NameN-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline
SMILESCCCC(C)(C)[C@H]1C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H](C)C1
InChIInChI=1S/C19H28N4O4/c1-5-8-19(3,4)14-9-13(2)10-15(11-14)20-21-17-7-6-16(22(24)25)12-18(17)23(26)27/h6-7,12-14,21H,5,8-11H2,1-4H3/b20-15+/t13-,14-/m1/s1
InChIKeyDIYFSYBOKDUFNM-PQLLLQIDSA-N
XLogP5.53
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-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

N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline
CID 3689889
N-[(Z)-(3-methylcyclohex-3-en-1-ylidene)amino]-2,4-dinitroaniline
CID 134125486
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate
CID 5149855
N-[(Z)-[(1S,2R,3S,5R,6R,7S,9S,10R,11Z)-11-[(2,4-dinitrophenyl)hydrazinylidene]-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]-2,4-dinitroaniline
CID 124772229
2-[(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate
CID 5378283
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
CID 102504507

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline (CID 51717850) is N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline is CCCC(C)(C)[C@H]1C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@H](C)C1.
What is the InChIKey of N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline?
The InChIKey is DIYFSYBOKDUFNM-PQLLLQIDSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-5-8-19(3,4)14-9-13(2)10-15(11-14)20-21-17-7-6-16(22(24)25)12-18(17)23(26)27/h6-7,12-14,21H,5,8-11H2,1-4H3/b20-15+/t13-,14-/m1/s1.
What are the key properties of N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline?
N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline has a molecular weight of 376.46 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 51717850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).