ethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate

C18H24N4O3 — CID 57020882

IUPACethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate
SMILES[H]/N=C(\N)c1ccc(C2=CC3(CCN(CC(=O)OCC)CC3)ON2)cc1
InChIInChI=1S/C18H24N4O3/c1-2-24-16(23)12-22-9-7-18(8-10-22)11-15(21-25-18)13-3-5-14(6-4-13)17(19)20/h3-6,11,21H,2,7-10,12H2,1H3,(H3,19,20)
InChIKeyOPSWAZCJVUJASN-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.24
Rot. Bonds5

About ethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate

ethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate (PubChem CID 57020882) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is ethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate
PubChem CID57020882
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Nameethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate
SMILES[H]/N=C(\N)c1ccc(C2=CC3(CCN(CC(=O)OCC)CC3)ON2)cc1
InChIInChI=1S/C18H24N4O3/c1-2-24-16(23)12-22-9-7-18(8-10-22)11-15(21-25-18)13-3-5-14(6-4-13)17(19)20/h3-6,11,21H,2,7-10,12H2,1H3,(H3,19,20)
InChIKeyOPSWAZCJVUJASN-UHFFFAOYSA-N
XLogP1.24
TPSA100.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate (CID 57020882) is ethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate is [H]/N=C(\N)c1ccc(C2=CC3(CCN(CC(=O)OCC)CC3)ON2)cc1.
What is the InChIKey of ethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate?
The InChIKey is OPSWAZCJVUJASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-2-24-16(23)12-22-9-7-18(8-10-22)11-15(21-25-18)13-3-5-14(6-4-13)17(19)20/h3-6,11,21H,2,7-10,12H2,1H3,(H3,19,20).
What are the key properties of ethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate?
ethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate has a molecular weight of 344.42 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]acetate is sourced from PubChem (CID 57020882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).