[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate

C17H21BrN2O5 — CID 8568938

IUPAC[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESCC1CCC(N(C)C(=O)COC(=O)c2ccc(Br)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H21BrN2O5/c1-11-3-6-13(7-4-11)19(2)16(21)10-25-17(22)12-5-8-14(18)15(9-12)20(23)24/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3
InChIKeyVEZFISCFOOHTRT-UHFFFAOYSA-N
MW413.27 g/mol
LogP3.55
Rot. Bonds5

About [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate

[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate (PubChem CID 8568938) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
PubChem CID8568938
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESCC1CCC(N(C)C(=O)COC(=O)c2ccc(Br)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H21BrN2O5/c1-11-3-6-13(7-4-11)19(2)16(21)10-25-17(22)12-5-8-14(18)15(9-12)20(23)24/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3
InChIKeyVEZFISCFOOHTRT-UHFFFAOYSA-N
XLogP3.55
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate 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-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 34860647
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7363353
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726132
ethyl 2-[(4-bromo-3-nitrobenzoyl)-cyclopropylamino]acetate
CID 78904452
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8722080
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 47485540
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781532
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 129419142
2-propoxyethyl 4-bromo-3-nitrobenzoate
CID 63840465
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 4-bromo-3-nitrobenzoate
CID 7726125
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726040

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate (CID 8568938) is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate is CC1CCC(N(C)C(=O)COC(=O)c2ccc(Br)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The InChIKey is VEZFISCFOOHTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-11-3-6-13(7-4-11)19(2)16(21)10-25-17(22)12-5-8-14(18)15(9-12)20(23)24/h5,8-9,11,13H,3-4,6-7,10H2,1-2H3.
What are the key properties of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate has a molecular weight of 413.27 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 8568938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).