3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile

C31H26N2O4 — CID 166973551

IUPAC3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile
SMILESCc1c(CNc2ccc(C=O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C31H26N2O4/c1-21-25(6-3-7-28(21)24-9-11-29-31(15-24)36-13-12-35-29)18-33-27-10-8-26(19-34)30(16-27)37-20-23-5-2-4-22(14-23)17-32/h2-11,14-16,19,33H,12-13,18,20H2,1H3
InChIKeyPMPIHTWKKOEKOV-UHFFFAOYSA-N
MW490.56 g/mol
LogP6.31
Rot. Bonds8

About 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile

3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile (PubChem CID 166973551) has the molecular formula C31H26N2O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile
PubChem CID166973551
Molecular FormulaC31H26N2O4
Molecular Weight490.56 g/mol
Exact Mass490.19
IUPAC Name3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile
SMILESCc1c(CNc2ccc(C=O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C31H26N2O4/c1-21-25(6-3-7-28(21)24-9-11-29-31(15-24)36-13-12-35-29)18-33-27-10-8-26(19-34)30(16-27)37-20-23-5-2-4-22(14-23)17-32/h2-11,14-16,19,33H,12-13,18,20H2,1H3
InChIKeyPMPIHTWKKOEKOV-UHFFFAOYSA-N
XLogP6.31
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile
CID 118434950
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-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-4-methyl-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile
CID 161001324
(2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
CID 118434702
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
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
5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile
CID 118434984
5-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 118434864
2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane
CID 177149209
(2R)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 118434958
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile
CID 167572400
(2R)-2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 118435179

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile (CID 166973551) is 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile is Cc1c(CNc2ccc(C=O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile?
The InChIKey is PMPIHTWKKOEKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O4/c1-21-25(6-3-7-28(21)24-9-11-29-31(15-24)36-13-12-35-29)18-33-27-10-8-26(19-34)30(16-27)37-20-23-5-2-4-22(14-23)17-32/h2-11,14-16,19,33H,12-13,18,20H2,1H3.
What are the key properties of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile?
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile has a molecular weight of 490.56 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methylamino]-2-formylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 166973551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).