3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile

C36H36ClN3O4 — CID 171616719

IUPAC3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile
SMILESCc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC[C@@H]3CCCN3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C36H36ClN3O4/c1-24-28(7-3-9-31(24)27-10-11-33-36(17-27)42-14-13-41-33)23-44-35-18-34(43-22-26-6-2-5-25(15-26)19-38)29(16-32(35)37)20-39-21-30-8-4-12-40-30/h2-3,5-7,9-11,15-18,30,39-40H,4,8,12-14,20-23H2,1H3/t30-/m0/s1
InChIKeyRXJYFLKKNRCUFH-PMERELPUSA-N
MW610.15 g/mol
LogP6.96
Rot. Bonds11

About 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile

3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile (PubChem CID 171616719) has the molecular formula C36H36ClN3O4 and a molecular weight of 610.15 g/mol. Its IUPAC name is 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile
PubChem CID171616719
Molecular FormulaC36H36ClN3O4
Molecular Weight610.15 g/mol
Exact Mass609.24
IUPAC Name3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile
SMILESCc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC[C@@H]3CCCN3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C36H36ClN3O4/c1-24-28(7-3-9-31(24)27-10-11-33-36(17-27)42-14-13-41-33)23-44-35-18-34(43-22-26-6-2-5-25(15-26)19-38)29(16-32(35)37)20-39-21-30-8-4-12-40-30/h2-3,5-7,9-11,15-18,30,39-40H,4,8,12-14,20-23H2,1H3/t30-/m0/s1
InChIKeyRXJYFLKKNRCUFH-PMERELPUSA-N
XLogP6.96
TPSA84.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.15
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

N-[2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide
CID 118434667
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid
CID 118434673
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid
CID 118435112
1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]cyclopropane-1-carboxylic acid
CID 118434669
2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]ethyl-oxophosphanium
CID 175075052
1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118455304
3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(piperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]methyl]benzonitrile;dihydrochloride
CID 162646773
N-[2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]ethyl]acetamide
CID 118434908
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 118434646
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-4-methyl-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile
CID 161001324
2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile
CID 144947391
3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile
CID 160757945

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile (CID 171616719) is 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC[C@@H]3CCCN3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is RXJYFLKKNRCUFH-PMERELPUSA-N. The full InChI is InChI=1S/C36H36ClN3O4/c1-24-28(7-3-9-31(24)27-10-11-33-36(17-27)42-14-13-41-33)23-44-35-18-34(43-22-26-6-2-5-25(15-26)19-38)29(16-32(35)37)20-39-21-30-8-4-12-40-30/h2-3,5-7,9-11,15-18,30,39-40H,4,8,12-14,20-23H2,1H3/t30-/m0/s1.
What are the key properties of 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile?
3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 610.15 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 171616719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).