2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile

C31H24ClN3O4 — CID 144947391

IUPAC2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile
SMILESN#Cc1cccc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C#N)c(Cl)cc2CN)c1
InChIInChI=1S/C31H24ClN3O4/c32-27-12-24(16-34)29(38-18-21-4-1-3-20(11-21)15-33)14-30(27)39-19-23-5-2-6-25(26(23)17-35)22-7-8-28-31(13-22)37-10-9-36-28/h1-8,11-14H,9-10,16,18-19,34H2
InChIKeyYQDCPTXJCBXNRZ-UHFFFAOYSA-N
MW538.00 g/mol
LogP6.14
Rot. Bonds8

About 2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile

2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile (PubChem CID 144947391) has the molecular formula C31H24ClN3O4 and a molecular weight of 538.00 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile.

Molecular Properties

Compound Name2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile
PubChem CID144947391
Molecular FormulaC31H24ClN3O4
Molecular Weight538.00 g/mol
Exact Mass537.15
IUPAC Name2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile
SMILESN#Cc1cccc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C#N)c(Cl)cc2CN)c1
InChIInChI=1S/C31H24ClN3O4/c32-27-12-24(16-34)29(38-18-21-4-1-3-20(11-21)15-33)14-30(27)39-19-23-5-2-6-25(26(23)17-35)22-7-8-28-31(13-22)37-10-9-36-28/h1-8,11-14H,9-10,16,18-19,34H2
InChIKeyYQDCPTXJCBXNRZ-UHFFFAOYSA-N
XLogP6.14
TPSA110.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(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
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
5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2,4-dimethylphenoxy]methyl]pyridine-3-carbonitrile
CID 135202677
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
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
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
5-[[2-(aminomethyl)-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]phenoxy]methyl]pyridine-3-carbonitrile
CID 166973607
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-hydroxy-2,4-dimethylphenoxy)methyl]benzonitrile
CID 135202650
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile?
The IUPAC name of 2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile (CID 144947391) is 2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile.
What is the SMILES notation for 2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile?
The canonical SMILES for 2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile is N#Cc1cccc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C#N)c(Cl)cc2CN)c1.
What is the InChIKey of 2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile?
The InChIKey is YQDCPTXJCBXNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O4/c32-27-12-24(16-34)29(38-18-21-4-1-3-20(11-21)15-33)14-30(27)39-19-23-5-2-6-25(26(23)17-35)22-7-8-28-31(13-22)37-10-9-36-28/h1-8,11-14H,9-10,16,18-19,34H2.
What are the key properties of 2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile?
2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile has a molecular weight of 538.00 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)-2-chloro-5-[(3-cyanophenyl)methoxy]phenoxy]methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile is sourced from PubChem (CID 144947391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).