ethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate

C20H27N3O2 — CID 157336408

IUPACethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate
SMILESCCOC(=O)c1cccc(CC2=NC3(CCCCC3)N=C(CC)N2)c1
InChIInChI=1S/C20H27N3O2/c1-3-17-21-18(23-20(22-17)11-6-5-7-12-20)14-15-9-8-10-16(13-15)19(24)25-4-2/h8-10,13H,3-7,11-12,14H2,1-2H3,(H,21,22,23)
InChIKeyQDKARMJYZQJGTR-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.88
Rot. Bonds5

About ethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate

ethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate (PubChem CID 157336408) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is ethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate
PubChem CID157336408
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Nameethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate
SMILESCCOC(=O)c1cccc(CC2=NC3(CCCCC3)N=C(CC)N2)c1
InChIInChI=1S/C20H27N3O2/c1-3-17-21-18(23-20(22-17)11-6-5-7-12-20)14-15-9-8-10-16(13-15)19(24)25-4-2/h8-10,13H,3-7,11-12,14H2,1-2H3,(H,21,22,23)
InChIKeyQDKARMJYZQJGTR-UHFFFAOYSA-N
XLogP3.88
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate?
The IUPAC name of ethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate (CID 157336408) is ethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate.
What is the SMILES notation for ethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate?
The canonical SMILES for ethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate is CCOC(=O)c1cccc(CC2=NC3(CCCCC3)N=C(CC)N2)c1.
What is the InChIKey of ethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate?
The InChIKey is QDKARMJYZQJGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-17-21-18(23-20(22-17)11-6-5-7-12-20)14-15-9-8-10-16(13-15)19(24)25-4-2/h8-10,13H,3-7,11-12,14H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate?
ethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate has a molecular weight of 341.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-ethyl-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)methyl]benzoate is sourced from PubChem (CID 157336408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).