[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

C18H24N4O6 — CID 7684669

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C18H24N4O6/c1-21(2)15-9-8-13(22(26)27)10-14(15)17(24)28-11-16(23)20-18(25)19-12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H2,19,20,23,25)
InChIKeyCAPYDGLYCFPGAQ-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.98
Rot. Bonds6

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 7684669) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID7684669
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C18H24N4O6/c1-21(2)15-9-8-13(22(26)27)10-14(15)17(24)28-11-16(23)20-18(25)19-12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H2,19,20,23,25)
InChIKeyCAPYDGLYCFPGAQ-UHFFFAOYSA-N
XLogP1.98
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate with MolForge

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Related Compounds

[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 11913267
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55467414
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55444769
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684943
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 8851361
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 2501665
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684906
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684824
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149210
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684676
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16521793

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (CID 7684669) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is CAPYDGLYCFPGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6/c1-21(2)15-9-8-13(22(26)27)10-14(15)17(24)28-11-16(23)20-18(25)19-12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3,(H2,19,20,23,25).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 392.41 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7684669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).