4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile

C24H26N2O — CID 123650585

IUPAC4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile
SMILESN#Cc1ccc(OC2c3ccccc3CC2C=C2CCCC(N)CC2)cc1
InChIInChI=1S/C24H26N2O/c25-16-18-9-12-22(13-10-18)27-24-20(15-19-5-1-2-7-23(19)24)14-17-4-3-6-21(26)11-8-17/h1-2,5,7,9-10,12-14,20-21,24H,3-4,6,8,11,15,26H2
InChIKeyUBWIAIPELCXXIM-UHFFFAOYSA-N
MW358.49 g/mol
LogP5.07
Rot. Bonds3

About 4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile

4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile (PubChem CID 123650585) has the molecular formula C24H26N2O and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile
PubChem CID123650585
Molecular FormulaC24H26N2O
Molecular Weight358.49 g/mol
Exact Mass358.20
IUPAC Name4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile
SMILESN#Cc1ccc(OC2c3ccccc3CC2C=C2CCCC(N)CC2)cc1
InChIInChI=1S/C24H26N2O/c25-16-18-9-12-22(13-10-18)27-24-20(15-19-5-1-2-7-23(19)24)14-17-4-3-6-21(26)11-8-17/h1-2,5,7,9-10,12-14,20-21,24H,3-4,6,8,11,15,26H2
InChIKeyUBWIAIPELCXXIM-UHFFFAOYSA-N
XLogP5.07
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R,2S)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile
CID 167993650
4-[[2-(2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ylidenemethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methylbenzonitrile
CID 90950198
benzonitrile;cyclopentanamine
CID 162015022
4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-3,5-dimethylbenzonitrile
CID 58393944
(3R)-1-[(1S,2S)-1-(4-methylsulfanylphenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
CID 58393687
(3S)-1-[(1S,2S)-1-(4-fluorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-3-amine
CID 58393518
3-[1-(4-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]cycloheptan-1-amine
CID 91346977
3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
CID 102817746
6-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 16787660
3,5-difluoro-4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzonitrile
CID 81287430
[4-[(2-amino-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-phenylmethanone
CID 19075636
2-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-5-chlorobenzonitrile
CID 58394036

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile?
The IUPAC name of 4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile (CID 123650585) is 4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile.
What is the SMILES notation for 4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile?
The canonical SMILES for 4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile is N#Cc1ccc(OC2c3ccccc3CC2C=C2CCCC(N)CC2)cc1.
What is the InChIKey of 4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile?
The InChIKey is UBWIAIPELCXXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O/c25-16-18-9-12-22(13-10-18)27-24-20(15-19-5-1-2-7-23(19)24)14-17-4-3-6-21(26)11-8-17/h1-2,5,7,9-10,12-14,20-21,24H,3-4,6,8,11,15,26H2.
What are the key properties of 4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile?
4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile has a molecular weight of 358.49 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-aminocycloheptylidene)methyl]-2,3-dihydro-1H-inden-1-yl]oxy]benzonitrile is sourced from PubChem (CID 123650585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).