ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate

C14H22N2O6 — CID 139068285

IUPACethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N[C@H]1CC[C@@H](NC(=O)C(=O)OCC)CC1
InChIInChI=1S/C14H22N2O6/c1-3-21-13(19)11(17)15-9-5-7-10(8-6-9)16-12(18)14(20)22-4-2/h9-10H,3-8H2,1-2H3,(H,15,17)(H,16,18)/t9-,10+
InChIKeyCNXKVQFAFRYEAT-AOOOYVTPSA-N
MW314.34 g/mol
LogP-0.34
Rot. Bonds4

About ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate

ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate (PubChem CID 139068285) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate
PubChem CID139068285
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Nameethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N[C@H]1CC[C@@H](NC(=O)C(=O)OCC)CC1
InChIInChI=1S/C14H22N2O6/c1-3-21-13(19)11(17)15-9-5-7-10(8-6-9)16-12(18)14(20)22-4-2/h9-10H,3-8H2,1-2H3,(H,15,17)(H,16,18)/t9-,10+
InChIKeyCNXKVQFAFRYEAT-AOOOYVTPSA-N
XLogP-0.34
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate with MolForge

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Related Compounds

Acetamide, 2-butoxy-N-cyclohexyl-
CID 94879
rac-2-methoxy-N-[(1r,4r)-4-aminocyclohexyl]acetamide hydrochloride
CID 86277382
Ethyl (cyclohexylamino)(oxo)acetate
CID 3412789
Ethyl 2-(cyclopentylamino)-2-oxoacetate
CID 3413433
N-(4-aminocyclohexyl)-2-methoxyacetamide
CID 61279804
N-cyclohexyl-2-methoxyacetamide
CID 16753097
(2S)-N-cyclohexyl-2-[(2-methoxyacetyl)amino]propanamide
CID 38406148
[2-[(4-Aminocyclohexyl)amino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 66819144
Ethyl 2-((4,4-difluorocyclohexyl)amino)-2-oxoacetate
CID 164512562
[2-[Methyl-[4-(methylamino)cyclohexyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 170305902
(N-cyclohexylcarbamoyl)methyl acetate
CID 717378
N-cyclohexyl-2-ethoxyacetamide
CID 4141421

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate (CID 139068285) is ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate is CCOC(=O)C(=O)N[C@H]1CC[C@@H](NC(=O)C(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate?
The InChIKey is CNXKVQFAFRYEAT-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-3-21-13(19)11(17)15-9-5-7-10(8-6-9)16-12(18)14(20)22-4-2/h9-10H,3-8H2,1-2H3,(H,15,17)(H,16,18)/t9-,10+.
What are the key properties of ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate?
ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate has a molecular weight of 314.34 g/mol, XLogP of -0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]cyclohexyl]amino]-2-oxoacetate is sourced from PubChem (CID 139068285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).