methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate

C23H26N2O6 — CID 100744886

IUPACmethyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate
SMILESCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1C(=O)OC
InChIInChI=1S/C23H26N2O6/c1-3-31-20-12-9-17(15-19(20)21(26)30-2)24-22(27)23(13-5-4-6-14-23)16-7-10-18(11-8-16)25(28)29/h7-12,15H,3-6,13-14H2,1-2H3,(H,24,27)
InChIKeyGTBVMFOXTVXGOZ-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.62
Rot. Bonds7

About methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate

methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate (PubChem CID 100744886) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate
PubChem CID100744886
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namemethyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate
SMILESCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1C(=O)OC
InChIInChI=1S/C23H26N2O6/c1-3-31-20-12-9-17(15-19(20)21(26)30-2)24-22(27)23(13-5-4-6-14-23)16-7-10-18(11-8-16)25(28)29/h7-12,15H,3-6,13-14H2,1-2H3,(H,24,27)
InChIKeyGTBVMFOXTVXGOZ-UHFFFAOYSA-N
XLogP4.62
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.62
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 methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate 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

methyl 2-ethoxy-5-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100744039
ethyl 5-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]-2-propan-2-yloxybenzoate
CID 100719321
N-(3-methyl-4-propoxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100659685
N-(6-ethoxy-3-pyridinyl)-1-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 100770596
methyl 2-methoxy-5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100745550
ethyl 2-(2-methylpropoxy)-5-[[4-(4-nitrophenyl)oxane-4-carbonyl]amino]benzoate
CID 100748146
methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762098
ethyl 2-methoxy-5-[[1-(4-methylphenyl)cyclohexanecarbonyl]amino]benzoate
CID 100745600
methyl 2-methoxy-5-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100744030
methyl 2-ethoxy-5-[(1-ethoxycyclopentanecarbonyl)amino]benzoate
CID 100761596
N-[4-(2-ethoxyethoxy)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 100659626
methyl 2-(2-methylpropoxy)-5-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 100718733

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate?
The IUPAC name of methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate (CID 100744886) is methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate is CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate?
The InChIKey is GTBVMFOXTVXGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-3-31-20-12-9-17(15-19(20)21(26)30-2)24-22(27)23(13-5-4-6-14-23)16-7-10-18(11-8-16)25(28)29/h7-12,15H,3-6,13-14H2,1-2H3,(H,24,27).
What are the key properties of methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate?
methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate has a molecular weight of 426.47 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-5-[[1-(4-nitrophenyl)cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 100744886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).