[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate

C25H30N4O6 — CID 46793012

IUPAC[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate
SMILESCc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c(C)c1
InChIInChI=1S/C25H30N4O6/c1-16-11-17(2)24(18(3)12-16)27-22(30)14-26-23(31)15-35-25(32)20-13-19(29(33)34)7-8-21(20)28-9-5-4-6-10-28/h7-8,11-13H,4-6,9-10,14-15H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyGIJBZQJNKMFUPP-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.42
Rot. Bonds8

About [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate

[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate (PubChem CID 46793012) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate
PubChem CID46793012
Molecular FormulaC25H30N4O6
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Name[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate
SMILESCc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c(C)c1
InChIInChI=1S/C25H30N4O6/c1-16-11-17(2)24(18(3)12-16)27-22(30)14-26-23(31)15-35-25(32)20-13-19(29(33)34)7-8-21(20)28-9-5-4-6-10-28/h7-8,11-13H,4-6,9-10,14-15H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyGIJBZQJNKMFUPP-UHFFFAOYSA-N
XLogP3.42
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.42
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-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate 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-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843927
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837413
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844025
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 55321175
[2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844094
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
(2-oxo-2-piperidin-1-ylethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405704
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777410
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837390
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 41407742
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837305

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate (CID 46793012) is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate is Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c(C)c1.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate?
The InChIKey is GIJBZQJNKMFUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-16-11-17(2)24(18(3)12-16)27-22(30)14-26-23(31)15-35-25(32)20-13-19(29(33)34)7-8-21(20)28-9-5-4-6-10-28/h7-8,11-13H,4-6,9-10,14-15H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate?
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate has a molecular weight of 482.54 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 5-nitro-2-piperidin-1-ylbenzoate is sourced from PubChem (CID 46793012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).