ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate

C18H25N5O2 — CID 136928971

IUPACethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2=NC3(CCCCC3)N/C(=N/C)N2)c1
InChIInChI=1S/C18H25N5O2/c1-3-25-15(24)13-8-7-9-14(12-13)20-17-21-16(19-2)22-18(23-17)10-5-4-6-11-18/h7-9,12H,3-6,10-11H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyHEOXYJVVVNWPBB-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.47
Rot. Bonds3

About ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate

ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate (PubChem CID 136928971) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate
PubChem CID136928971
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nameethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2=NC3(CCCCC3)N/C(=N/C)N2)c1
InChIInChI=1S/C18H25N5O2/c1-3-25-15(24)13-8-7-9-14(12-13)20-17-21-16(19-2)22-18(23-17)10-5-4-6-11-18/h7-9,12H,3-6,10-11H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyHEOXYJVVVNWPBB-UHFFFAOYSA-N
XLogP2.47
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate (CID 136928971) is ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate is CCOC(=O)c1cccc(NC2=NC3(CCCCC3)N/C(=N/C)N2)c1.
What is the InChIKey of ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate?
The InChIKey is HEOXYJVVVNWPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-3-25-15(24)13-8-7-9-14(12-13)20-17-21-16(19-2)22-18(23-17)10-5-4-6-11-18/h7-9,12H,3-6,10-11H2,1-2H3,(H3,19,20,21,22,23).
What are the key properties of ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate?
ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate has a molecular weight of 343.43 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylimino-1,3,5-triazaspiro[5.5]undec-4-en-4-yl)amino]benzoate is sourced from PubChem (CID 136928971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).