[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

C18H22N2O6 — CID 4780335

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)OC(C(=O)NC(N)=O)C(C)C)c(C)c2c1
InChIInChI=1S/C18H22N2O6/c1-5-24-11-6-7-13-12(8-11)10(4)15(25-13)17(22)26-14(9(2)3)16(21)20-18(19)23/h6-9,14H,5H2,1-4H3,(H3,19,20,21,23)
InChIKeySYRBMQNGBDFIGM-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.52
Rot. Bonds6

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 4780335) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID4780335
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)OC(C(=O)NC(N)=O)C(C)C)c(C)c2c1
InChIInChI=1S/C18H22N2O6/c1-5-24-11-6-7-13-12(8-11)10(4)15(25-13)17(22)26-14(9(2)3)16(21)20-18(19)23/h6-9,14H,5H2,1-4H3,(H3,19,20,21,23)
InChIKeySYRBMQNGBDFIGM-UHFFFAOYSA-N
XLogP2.52
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Carbamoylamino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2498260
N-(methylcarbamoyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 9114447
ethyl 5-{[(1-benzofuran-2-ylcarbonyl)oxy]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
CID 691328
[2-(Methylcarbamoylamino)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 2553941
Propan-2-yl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 830058
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 2422081
2-dibenzofuran-2-yloxy-N-(propylcarbamoyl)acetamide
CID 2465217
[2-Oxo-2-(propylcarbamoylamino)ethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 2555902
[2-(Cyclopentylamino)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 2563328
3-(Phenoxymethyl)-2-benzofurancarboxylic acid (1-amino-1-oxopropan-2-yl) ester
CID 3326378
Ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 4019132
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 4590028

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (CID 4780335) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is CCOc1ccc2oc(C(=O)OC(C(=O)NC(N)=O)C(C)C)c(C)c2c1.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is SYRBMQNGBDFIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-5-24-11-6-7-13-12(8-11)10(4)15(25-13)17(22)26-14(9(2)3)16(21)20-18(19)23/h6-9,14H,5H2,1-4H3,(H3,19,20,21,23).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4780335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).