3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

C22H25N3O — CID 110536003

IUPAC3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESCc1ccc(COc2ccccc2C2NN=C3C4CCN(CC4)C32)cc1
InChIInChI=1S/C22H25N3O/c1-15-6-8-16(9-7-15)14-26-19-5-3-2-4-18(19)21-22-20(23-24-21)17-10-12-25(22)13-11-17/h2-9,17,21-22,24H,10-14H2,1H3
InChIKeyNPGGPQQPBPBNGT-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.67
Rot. Bonds4

About 3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (PubChem CID 110536003) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.

Molecular Properties

Compound Name3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
PubChem CID110536003
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESCc1ccc(COc2ccccc2C2NN=C3C4CCN(CC4)C32)cc1
InChIInChI=1S/C22H25N3O/c1-15-6-8-16(9-7-15)14-26-19-5-3-2-4-18(19)21-22-20(23-24-21)17-10-12-25(22)13-11-17/h2-9,17,21-22,24H,10-14H2,1H3
InChIKeyNPGGPQQPBPBNGT-UHFFFAOYSA-N
XLogP3.67
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110533930
5-ethyl-3-[2-[(4-methylphenyl)methoxy]phenyl]-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110535872
1-[3-(2-ethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
CID 21231055
1-fluoro-4-[2-[(4-methylphenyl)methoxy]phenyl]benzene
CID 123297454
1-[6-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529371
ethane;methane;4-(2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 163370228
1-iodo-2-[(4-methylphenyl)methoxy]benzene
CID 63530114
(4S)-3-methyl-4-[2-[(4-methylphenyl)methoxy]phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136759770
2-(2-phenylmethoxyphenyl)azetidine
CID 130043680
propan-2-yl 4-[2-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844900
[2-[(4-methylphenyl)methoxy]phenyl]methanol
CID 887273
1-methyl-4-(2-phenylmethoxyphenoxy)benzene
CID 12993342

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The IUPAC name of 3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (CID 110536003) is 3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.
What is the SMILES notation for 3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The canonical SMILES for 3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is Cc1ccc(COc2ccccc2C2NN=C3C4CCN(CC4)C32)cc1.
What is the InChIKey of 3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The InChIKey is NPGGPQQPBPBNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-15-6-8-16(9-7-15)14-26-19-5-3-2-4-18(19)21-22-20(23-24-21)17-10-12-25(22)13-11-17/h2-9,17,21-22,24H,10-14H2,1H3.
What are the key properties of 3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene has a molecular weight of 347.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is sourced from PubChem (CID 110536003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).