acetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane

C17H33N3O7 — CID 145117077

IUPACacetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane
SMILESCC.CC(=O)/N=C(/NC(C)=O)N(C)CC=O.CC(=O)OC(C)=O.CCOC
InChIInChI=1S/C8H13N3O3.C4H6O3.C3H8O.C2H6/c1-6(13)9-8(10-7(2)14)11(3)4-5-12;1-3(5)7-4(2)6;1-3-4-2;1-2/h5H,4H2,1-3H3,(H,9,10,13,14);1-2H3;3H2,1-2H3;1-2H3
InChIKeyIPMQHRZJPOBJMB-UHFFFAOYSA-N
MW391.47 g/mol
LogP0.93
Rot. Bonds3

About acetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane

acetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane (PubChem CID 145117077) has the molecular formula C17H33N3O7 and a molecular weight of 391.47 g/mol. Its IUPAC name is acetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane.

Molecular Properties

Compound Nameacetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane
PubChem CID145117077
Molecular FormulaC17H33N3O7
Molecular Weight391.47 g/mol
Exact Mass391.23
IUPAC Nameacetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane
SMILESCC.CC(=O)/N=C(/NC(C)=O)N(C)CC=O.CC(=O)OC(C)=O.CCOC
InChIInChI=1S/C8H13N3O3.C4H6O3.C3H8O.C2H6/c1-6(13)9-8(10-7(2)14)11(3)4-5-12;1-3(5)7-4(2)6;1-3-4-2;1-2/h5H,4H2,1-3H3,(H,9,10,13,14);1-2H3;3H2,1-2H3;1-2H3
InChIKeyIPMQHRZJPOBJMB-UHFFFAOYSA-N
XLogP0.93
TPSA131.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane?
The IUPAC name of acetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane (CID 145117077) is acetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane.
What is the SMILES notation for acetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane?
The canonical SMILES for acetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane is CC.CC(=O)/N=C(/NC(C)=O)N(C)CC=O.CC(=O)OC(C)=O.CCOC.
What is the InChIKey of acetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane?
The InChIKey is IPMQHRZJPOBJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3.C4H6O3.C3H8O.C2H6/c1-6(13)9-8(10-7(2)14)11(3)4-5-12;1-3(5)7-4(2)6;1-3-4-2;1-2/h5H,4H2,1-3H3,(H,9,10,13,14);1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of acetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane?
acetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane has a molecular weight of 391.47 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;N-[N'-acetyl-N-methyl-N-(2-oxoethyl)carbamimidoyl]acetamide;ethane;methoxyethane is sourced from PubChem (CID 145117077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).