3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

C16H21N3O — CID 110539766

IUPAC3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESCCOc1cccc(C2NN=C3C4CCN(CC4)C32)c1
InChIInChI=1S/C16H21N3O/c1-2-20-13-5-3-4-12(10-13)15-16-14(17-18-15)11-6-8-19(16)9-7-11/h3-5,10-11,15-16,18H,2,6-9H2,1H3
InChIKeyXWPFQGRLUOGEMR-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.18
Rot. Bonds3

About 3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (PubChem CID 110539766) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
PubChem CID110539766
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESCCOc1cccc(C2NN=C3C4CCN(CC4)C32)c1
InChIInChI=1S/C16H21N3O/c1-2-20-13-5-3-4-12(10-13)15-16-14(17-18-15)11-6-8-19(16)9-7-11/h3-5,10-11,15-16,18H,2,6-9H2,1H3
InChIKeyXWPFQGRLUOGEMR-UHFFFAOYSA-N
XLogP2.18
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The IUPAC name of 3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (CID 110539766) is 3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.
What is the SMILES notation for 3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The canonical SMILES for 3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is CCOc1cccc(C2NN=C3C4CCN(CC4)C32)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The InChIKey is XWPFQGRLUOGEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-20-13-5-3-4-12(10-13)15-16-14(17-18-15)11-6-8-19(16)9-7-11/h3-5,10-11,15-16,18H,2,6-9H2,1H3.
What are the key properties of 3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene has a molecular weight of 271.36 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is sourced from PubChem (CID 110539766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).