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

C18H25N5O2 — CID 127026921

IUPACethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)-methylamino]benzoate
SMILESCCOC(=O)c1cccc(N(C)C2=NC3(CCCCC3)N=C(N)N2)c1
InChIInChI=1S/C18H25N5O2/c1-3-25-15(24)13-8-7-9-14(12-13)23(2)17-20-16(19)21-18(22-17)10-5-4-6-11-18/h7-9,12H,3-6,10-11H2,1-2H3,(H3,19,20,21,22)
InChIKeyKRESEQQWQSUWIP-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.23
Rot. Bonds3

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

ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)-methylamino]benzoate (PubChem CID 127026921) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)-methylamino]benzoate
PubChem CID127026921
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nameethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)-methylamino]benzoate
SMILESCCOC(=O)c1cccc(N(C)C2=NC3(CCCCC3)N=C(N)N2)c1
InChIInChI=1S/C18H25N5O2/c1-3-25-15(24)13-8-7-9-14(12-13)23(2)17-20-16(19)21-18(22-17)10-5-4-6-11-18/h7-9,12H,3-6,10-11H2,1-2H3,(H3,19,20,21,22)
InChIKeyKRESEQQWQSUWIP-UHFFFAOYSA-N
XLogP2.23
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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)-methylamino]benzoate?
The IUPAC name of ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)-methylamino]benzoate (CID 127026921) is ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)-methylamino]benzoate.
What is the SMILES notation for ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)-methylamino]benzoate?
The canonical SMILES for ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)-methylamino]benzoate is CCOC(=O)c1cccc(N(C)C2=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)-methylamino]benzoate?
The InChIKey is KRESEQQWQSUWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-3-25-15(24)13-8-7-9-14(12-13)23(2)17-20-16(19)21-18(22-17)10-5-4-6-11-18/h7-9,12H,3-6,10-11H2,1-2H3,(H3,19,20,21,22).
What are the key properties of ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)-methylamino]benzoate?
ethyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)-methylamino]benzoate has a molecular weight of 343.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 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)-methylamino]benzoate is sourced from PubChem (CID 127026921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).