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

C17H23N5O2 — CID 3649661

IUPACethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1
InChIInChI=1S/C17H23N5O2/c1-2-24-14(23)12-7-6-8-13(11-12)19-16-20-15(18)21-17(22-16)9-4-3-5-10-17/h6-8,11H,2-5,9-10H2,1H3,(H4,18,19,20,21,22)
InChIKeyIQDAWMWSGXPSNV-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.21
Rot. Bonds3

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

ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate (PubChem CID 3649661) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate
PubChem CID3649661
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Nameethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1
InChIInChI=1S/C17H23N5O2/c1-2-24-14(23)12-7-6-8-13(11-12)19-16-20-15(18)21-17(22-16)9-4-3-5-10-17/h6-8,11H,2-5,9-10H2,1H3,(H4,18,19,20,21,22)
InChIKeyIQDAWMWSGXPSNV-UHFFFAOYSA-N
XLogP2.21
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate 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-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate (CID 3649661) is ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate is CCOC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1.
What is the InChIKey of ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate?
The InChIKey is IQDAWMWSGXPSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-2-24-14(23)12-7-6-8-13(11-12)19-16-20-15(18)21-17(22-16)9-4-3-5-10-17/h6-8,11H,2-5,9-10H2,1H3,(H4,18,19,20,21,22).
What are the key properties of ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate?
ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate has a molecular weight of 329.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate is sourced from PubChem (CID 3649661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).