ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate

C19H26N4O2 — CID 159426512

IUPACethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate
SMILESCCOC(=O)c1cccc(CC2=NC3(CCCCC3)N/C(=N/C)N2)c1
InChIInChI=1S/C19H26N4O2/c1-3-25-17(24)15-9-7-8-14(12-15)13-16-21-18(20-2)23-19(22-16)10-5-4-6-11-19/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,20,21,22,23)
InChIKeyCBYNLXUGKIBRNY-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.64
Rot. Bonds4

About ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate

ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate (PubChem CID 159426512) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate
PubChem CID159426512
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Nameethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate
SMILESCCOC(=O)c1cccc(CC2=NC3(CCCCC3)N/C(=N/C)N2)c1
InChIInChI=1S/C19H26N4O2/c1-3-25-17(24)15-9-7-8-14(12-15)13-16-21-18(20-2)23-19(22-16)10-5-4-6-11-19/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,20,21,22,23)
InChIKeyCBYNLXUGKIBRNY-UHFFFAOYSA-N
XLogP2.64
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate?
The IUPAC name of ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate (CID 159426512) is ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate.
What is the SMILES notation for ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate?
The canonical SMILES for ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate is CCOC(=O)c1cccc(CC2=NC3(CCCCC3)N/C(=N/C)N2)c1.
What is the InChIKey of ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate?
The InChIKey is CBYNLXUGKIBRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-3-25-17(24)15-9-7-8-14(12-15)13-16-21-18(20-2)23-19(22-16)10-5-4-6-11-19/h7-9,12H,3-6,10-11,13H2,1-2H3,(H2,20,21,22,23).
What are the key properties of ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate?
ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate has a molecular weight of 342.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)methyl]benzoate is sourced from PubChem (CID 159426512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).