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

C17H23N5O2 — CID 169373608

IUPACethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
SMILESCCOC(=O)c1ccccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C17H23N5O2/c1-2-24-14(23)12-8-4-5-9-13(12)22-16(19)20-15(18)21-17(22)10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H4,18,19,20,21)
InChIKeyBDZGCVBJRPAVOL-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.97
Rot. Bonds3

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

ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate (PubChem CID 169373608) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
PubChem CID169373608
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Nameethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
SMILESCCOC(=O)c1ccccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C17H23N5O2/c1-2-24-14(23)12-8-4-5-9-13(12)22-16(19)20-15(18)21-17(22)10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H4,18,19,20,21)
InChIKeyBDZGCVBJRPAVOL-UHFFFAOYSA-N
XLogP1.97
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373936
ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate
CID 169375810
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate
CID 169373670
methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate
CID 141478019
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide
CID 169374478
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 169375153
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169378302
1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone
CID 169377769
5-[2-(methoxymethoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374746
5-(3-fluoro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373620
ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate
CID 169377076
[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone
CID 169374115

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate?
The IUPAC name of ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate (CID 169373608) is ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate.
What is the SMILES notation for ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate?
The canonical SMILES for ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate is CCOC(=O)c1ccccc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate?
The InChIKey is BDZGCVBJRPAVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-2-24-14(23)12-8-4-5-9-13(12)22-16(19)20-15(18)21-17(22)10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H4,18,19,20,21).
What are the key properties of ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate?
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate has a molecular weight of 329.40 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate is sourced from PubChem (CID 169373608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).