4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide

C14H22N2O4 — CID 173411129

IUPAC4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide
SMILESCCON=C(CC)C1=C(O)CC(C(=O)N(C)C)CC1=O
InChIInChI=1S/C14H22N2O4/c1-5-10(15-20-6-2)13-11(17)7-9(8-12(13)18)14(19)16(3)4/h9,17H,5-8H2,1-4H3
InChIKeyAQCHHZJEGCYZEU-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.67
Rot. Bonds5

About 4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide

4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide (PubChem CID 173411129) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide
PubChem CID173411129
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide
SMILESCCON=C(CC)C1=C(O)CC(C(=O)N(C)C)CC1=O
InChIInChI=1S/C14H22N2O4/c1-5-10(15-20-6-2)13-11(17)7-9(8-12(13)18)14(19)16(3)4/h9,17H,5-8H2,1-4H3
InChIKeyAQCHHZJEGCYZEU-UHFFFAOYSA-N
XLogP1.67
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide?
The IUPAC name of 4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide (CID 173411129) is 4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide?
The canonical SMILES for 4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide is CCON=C(CC)C1=C(O)CC(C(=O)N(C)C)CC1=O.
What is the InChIKey of 4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide?
The InChIKey is AQCHHZJEGCYZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-5-10(15-20-6-2)13-11(17)7-9(8-12(13)18)14(19)16(3)4/h9,17H,5-8H2,1-4H3.
What are the key properties of 4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide?
4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 173411129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).