N-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline

C22H26N4O6 — CID 2749616

IUPACN-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline
SMILESCOc1ccc(C(CC2CCC(OC)CC2)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H26N4O6/c1-31-18-8-3-15(4-9-18)13-21(16-5-10-19(32-2)11-6-16)24-23-20-12-7-17(25(27)28)14-22(20)26(29)30/h5-7,10-12,14-15,18,23H,3-4,8-9,13H2,1-2H3
InChIKeyHICAHQYAQPLREC-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.92
Rot. Bonds9

About N-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline

N-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline (PubChem CID 2749616) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is N-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline
PubChem CID2749616
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC NameN-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline
SMILESCOc1ccc(C(CC2CCC(OC)CC2)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H26N4O6/c1-31-18-8-3-15(4-9-18)13-21(16-5-10-19(32-2)11-6-16)24-23-20-12-7-17(25(27)28)14-22(20)26(29)30/h5-7,10-12,14-15,18,23H,3-4,8-9,13H2,1-2H3
InChIKeyHICAHQYAQPLREC-UHFFFAOYSA-N
XLogP4.92
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]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-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
methyl 2-[4-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]acetate
CID 5149855
N-[(E)-[2-bromo-1-(4-methylphenyl)ethylidene]amino]-2,4-dinitroaniline
CID 21203175
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
ethyl (4E)-4-(3,4-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
CID 6147446
N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756
[4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate
CID 10874466
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
CID 10455130
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6154139

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline (CID 2749616) is N-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline is COc1ccc(C(CC2CCC(OC)CC2)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline?
The InChIKey is HICAHQYAQPLREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-31-18-8-3-15(4-9-18)13-21(16-5-10-19(32-2)11-6-16)24-23-20-12-7-17(25(27)28)14-22(20)26(29)30/h5-7,10-12,14-15,18,23H,3-4,8-9,13H2,1-2H3.
What are the key properties of N-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline?
N-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline has a molecular weight of 442.47 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)ethylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 2749616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).