(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate

C22H31N5O7 — CID 87993525

IUPAC(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
SMILESCCNC(=O)NC(=O)/C(C#N)=N/OC.COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC
InChIInChI=1S/C15H21NO4.C7H10N4O3/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5;1-3-9-7(13)10-6(12)5(4-8)11-14-2/h6-8,12H,9H2,1-5H3;3H2,1-2H3,(H2,9,10,12,13)/b;11-5+
InChIKeyXNUCEMJYKLUAKW-QCXXUTHXSA-N
MW477.52 g/mol
LogP1.20
Rot. Bonds8

About (1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate

(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate (PubChem CID 87993525) has the molecular formula C22H31N5O7 and a molecular weight of 477.52 g/mol. Its IUPAC name is (1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Name(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
PubChem CID87993525
Molecular FormulaC22H31N5O7
Molecular Weight477.52 g/mol
Exact Mass477.22
IUPAC Name(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
SMILESCCNC(=O)NC(=O)/C(C#N)=N/OC.COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC
InChIInChI=1S/C15H21NO4.C7H10N4O3/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5;1-3-9-7(13)10-6(12)5(4-8)11-14-2/h6-8,12H,9H2,1-5H3;3H2,1-2H3,(H2,9,10,12,13)/b;11-5+
InChIKeyXNUCEMJYKLUAKW-QCXXUTHXSA-N
XLogP1.20
TPSA159.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
The IUPAC name of (1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate (CID 87993525) is (1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate.
What is the SMILES notation for (1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
The canonical SMILES for (1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate is CCNC(=O)NC(=O)/C(C#N)=N/OC.COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC.
What is the InChIKey of (1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
The InChIKey is XNUCEMJYKLUAKW-QCXXUTHXSA-N. The full InChI is InChI=1S/C15H21NO4.C7H10N4O3/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5;1-3-9-7(13)10-6(12)5(4-8)11-14-2/h6-8,12H,9H2,1-5H3;3H2,1-2H3,(H2,9,10,12,13)/b;11-5+.
What are the key properties of (1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate has a molecular weight of 477.52 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 87993525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).