ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate

C17H29N3O4 — CID 70512880

IUPACethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate
SMILESCCCCCCC(C(C)OC(C)=O)n1cnc(C(=O)OCC)c1N
InChIInChI=1S/C17H29N3O4/c1-5-7-8-9-10-14(12(3)24-13(4)21)20-11-19-15(16(20)18)17(22)23-6-2/h11-12,14H,5-10,18H2,1-4H3
InChIKeyBCQPUKJKTKEHQE-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.11
Rot. Bonds10

About ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate

ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate (PubChem CID 70512880) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate
PubChem CID70512880
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Nameethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate
SMILESCCCCCCC(C(C)OC(C)=O)n1cnc(C(=O)OCC)c1N
InChIInChI=1S/C17H29N3O4/c1-5-7-8-9-10-14(12(3)24-13(4)21)20-11-19-15(16(20)18)17(22)23-6-2/h11-12,14H,5-10,18H2,1-4H3
InChIKeyBCQPUKJKTKEHQE-UHFFFAOYSA-N
XLogP3.11
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate (CID 70512880) is ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate is CCCCCCC(C(C)OC(C)=O)n1cnc(C(=O)OCC)c1N.
What is the InChIKey of ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate?
The InChIKey is BCQPUKJKTKEHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-5-7-8-9-10-14(12(3)24-13(4)21)20-11-19-15(16(20)18)17(22)23-6-2/h11-12,14H,5-10,18H2,1-4H3.
What are the key properties of ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate?
ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-acetyloxynonan-3-yl)-5-aminoimidazole-4-carboxylate is sourced from PubChem (CID 70512880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).