3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

C17H22ClN3O2 — CID 110536743

IUPAC3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESCCOc1c(Cl)cc(C2NN=C3C4CCN(CC4)C32)cc1OC
InChIInChI=1S/C17H22ClN3O2/c1-3-23-17-12(18)8-11(9-13(17)22-2)15-16-14(19-20-15)10-4-6-21(16)7-5-10/h8-10,15-16,20H,3-7H2,1-2H3
InChIKeyHFHIUQIJOJHCEG-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.84
Rot. Bonds4

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

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (PubChem CID 110536743) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
PubChem CID110536743
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESCCOc1c(Cl)cc(C2NN=C3C4CCN(CC4)C32)cc1OC
InChIInChI=1S/C17H22ClN3O2/c1-3-23-17-12(18)8-11(9-13(17)22-2)15-16-14(19-20-15)10-4-6-21(16)7-5-10/h8-10,15-16,20H,3-7H2,1-2H3
InChIKeyHFHIUQIJOJHCEG-UHFFFAOYSA-N
XLogP2.84
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethoxy-3-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110536092
3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110536097
3-(3,5-dichloro-4-propan-2-yloxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110535511
3-(3-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110539766
3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110533930
3-(2,4-dichlorophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110538800
3-(4-ethoxy-3,5-dimethoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537640
(2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene
CID 6929947
5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110532453
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
1-[1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967766
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 2962391

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The IUPAC name of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (CID 110536743) is 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.
What is the SMILES notation for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The canonical SMILES for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is CCOc1c(Cl)cc(C2NN=C3C4CCN(CC4)C32)cc1OC.
What is the InChIKey of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The InChIKey is HFHIUQIJOJHCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-3-23-17-12(18)8-11(9-13(17)22-2)15-16-14(19-20-15)10-4-6-21(16)7-5-10/h8-10,15-16,20H,3-7H2,1-2H3.
What are the key properties of 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene has a molecular weight of 335.84 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is sourced from PubChem (CID 110536743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).