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

C19H27N5O2 — CID 118464425

IUPACethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N(C)C)N2)c1
InChIInChI=1S/C19H27N5O2/c1-4-26-16(25)14-9-8-10-15(13-14)20-17-21-18(24(2)3)23-19(22-17)11-6-5-7-12-19/h8-10,13H,4-7,11-12H2,1-3H3,(H2,20,21,22,23)
InChIKeyXMHPSFHTLVKATH-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.81
Rot. Bonds3

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

ethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate (PubChem CID 118464425) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is ethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate
PubChem CID118464425
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Nameethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N(C)C)N2)c1
InChIInChI=1S/C19H27N5O2/c1-4-26-16(25)14-9-8-10-15(13-14)20-17-21-18(24(2)3)23-19(22-17)11-6-5-7-12-19/h8-10,13H,4-7,11-12H2,1-3H3,(H2,20,21,22,23)
InChIKeyXMHPSFHTLVKATH-UHFFFAOYSA-N
XLogP2.81
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate (CID 118464425) is ethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate is CCOC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N(C)C)N2)c1.
What is the InChIKey of ethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate?
The InChIKey is XMHPSFHTLVKATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-4-26-16(25)14-9-8-10-15(13-14)20-17-21-18(24(2)3)23-19(22-17)11-6-5-7-12-19/h8-10,13H,4-7,11-12H2,1-3H3,(H2,20,21,22,23).
What are the key properties of ethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate?
ethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate has a molecular weight of 357.46 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(dimethylamino)-1,3,5-triazaspiro[5.5]undeca-1,4-dien-2-yl]amino]benzoate is sourced from PubChem (CID 118464425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).