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

C19H26N4O3 — CID 22975764

IUPACethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCC(=O)OCC)CC3)C2)cc1
InChIInChI=1S/C19H26N4O3/c1-2-25-17(24)7-10-23-11-8-19(9-12-23)13-16(22-26-19)14-3-5-15(6-4-14)18(20)21/h3-6H,2,7-13H2,1H3,(H3,20,21)
InChIKeyNUPPVBPVWNRQSI-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.88
Rot. Bonds6

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

ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate (PubChem CID 22975764) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate
PubChem CID22975764
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nameethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate
SMILES[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCC(=O)OCC)CC3)C2)cc1
InChIInChI=1S/C19H26N4O3/c1-2-25-17(24)7-10-23-11-8-19(9-12-23)13-16(22-26-19)14-3-5-15(6-4-14)18(20)21/h3-6H,2,7-13H2,1H3,(H3,20,21)
InChIKeyNUPPVBPVWNRQSI-UHFFFAOYSA-N
XLogP1.88
TPSA101.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]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 ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate?
The IUPAC name of ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate (CID 22975764) is ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate is [H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCC(=O)OCC)CC3)C2)cc1.
What is the InChIKey of ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate?
The InChIKey is NUPPVBPVWNRQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-2-25-17(24)7-10-23-11-8-19(9-12-23)13-16(22-26-19)14-3-5-15(6-4-14)18(20)21/h3-6H,2,7-13H2,1H3,(H3,20,21).
What are the key properties of ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate?
ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate has a molecular weight of 358.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate is sourced from PubChem (CID 22975764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).