ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate

C16H25N3O2 — CID 165144357

IUPACethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
SMILESCCOC(=O)c1ccc(CN2CCNCCNCC2)cc1
InChIInChI=1S/C16H25N3O2/c1-2-21-16(20)15-5-3-14(4-6-15)13-19-11-9-17-7-8-18-10-12-19/h3-6,17-18H,2,7-13H2,1H3
InChIKeyGZULEGSQHXXKMN-UHFFFAOYSA-N
MW291.40 g/mol
LogP0.86
Rot. Bonds4

About ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate

ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate (PubChem CID 165144357) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
PubChem CID165144357
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nameethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
SMILESCCOC(=O)c1ccc(CN2CCNCCNCC2)cc1
InChIInChI=1S/C16H25N3O2/c1-2-21-16(20)15-5-3-14(4-6-15)13-19-11-9-17-7-8-18-10-12-19/h3-6,17-18H,2,7-13H2,1H3
InChIKeyGZULEGSQHXXKMN-UHFFFAOYSA-N
XLogP0.86
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate?
The IUPAC name of ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate (CID 165144357) is ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate.
What is the SMILES notation for ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate?
The canonical SMILES for ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate is CCOC(=O)c1ccc(CN2CCNCCNCC2)cc1.
What is the InChIKey of ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate?
The InChIKey is GZULEGSQHXXKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-2-21-16(20)15-5-3-14(4-6-15)13-19-11-9-17-7-8-18-10-12-19/h3-6,17-18H,2,7-13H2,1H3.
What are the key properties of ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate?
ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate has a molecular weight of 291.40 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate is sourced from PubChem (CID 165144357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).