1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone

C18H23N3O2 — CID 21231055

IUPAC1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
SMILESCCOc1ccccc1C1C2C(=NN1C(C)=O)C1CCN2CC1
InChIInChI=1S/C18H23N3O2/c1-3-23-15-7-5-4-6-14(15)17-18-16(19-21(17)12(2)22)13-8-10-20(18)11-9-13/h4-7,13,17-18H,3,8-11H2,1-2H3
InChIKeySRATZEOLLFJBHH-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.44
Rot. Bonds3

About 1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone

1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone (PubChem CID 21231055) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
PubChem CID21231055
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
SMILESCCOc1ccccc1C1C2C(=NN1C(C)=O)C1CCN2CC1
InChIInChI=1S/C18H23N3O2/c1-3-23-15-7-5-4-6-14(15)17-18-16(19-21(17)12(2)22)13-8-10-20(18)11-9-13/h4-7,13,17-18H,3,8-11H2,1-2H3
InChIKeySRATZEOLLFJBHH-UHFFFAOYSA-N
XLogP2.44
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-5-(4-bromophenyl)-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96534001
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2-ethoxyphenyl)piperidine
CID 58772230
1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 7088136
3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110536003
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830684
1-cyclodecyl-4-(2-ethoxyphenyl)piperidin-3-ol
CID 70218131
1-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]ethanone
CID 18751552
5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136830685
4-[2-(2-ethoxy-6-fluorophenoxy)-3-pyridinyl]piperidine-1-carboxylic acid
CID 68876308
1-ethoxy-2-(4-methoxycyclohexyl)benzene
CID 171646591
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804760

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The IUPAC name of 1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone (CID 21231055) is 1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone.
What is the SMILES notation for 1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The canonical SMILES for 1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone is CCOc1ccccc1C1C2C(=NN1C(C)=O)C1CCN2CC1.
What is the InChIKey of 1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
The InChIKey is SRATZEOLLFJBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-23-15-7-5-4-6-14(15)17-18-16(19-21(17)12(2)22)13-8-10-20(18)11-9-13/h4-7,13,17-18H,3,8-11H2,1-2H3.
What are the key properties of 1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone?
1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone has a molecular weight of 313.40 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone is sourced from PubChem (CID 21231055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).