4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile

C29H27N3O3 — CID 91205779

IUPAC4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
SMILESCCC1CCN(C(=O)c2cc(OCc3ccc(C#N)cc3)cc(Oc3ccc(C#N)cc3)c2)CC1
InChIInChI=1S/C29H27N3O3/c1-2-21-11-13-32(14-12-21)29(33)25-15-27(34-20-24-5-3-22(18-30)4-6-24)17-28(16-25)35-26-9-7-23(19-31)8-10-26/h3-10,15-17,21H,2,11-14,20H2,1H3
InChIKeyPNYBUYSUNFCQQJ-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.06
Rot. Bonds7

About 4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile

4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile (PubChem CID 91205779) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
PubChem CID91205779
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
SMILESCCC1CCN(C(=O)c2cc(OCc3ccc(C#N)cc3)cc(Oc3ccc(C#N)cc3)c2)CC1
InChIInChI=1S/C29H27N3O3/c1-2-21-11-13-32(14-12-21)29(33)25-15-27(34-20-24-5-3-22(18-30)4-6-24)17-28(16-25)35-26-9-7-23(19-31)8-10-26/h3-10,15-17,21H,2,11-14,20H2,1H3
InChIKeyPNYBUYSUNFCQQJ-UHFFFAOYSA-N
XLogP6.06
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

4-[[6-(4-cyanophenoxy)-4-(4-ethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile
CID 90984394
3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile
CID 141280516
4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 111425141
4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 86957431
tert-butyl 2-amino-2-[4-[3-(4-cyanophenoxy)-5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-1-carbonyl]phenoxy]phenyl]acetate
CID 66818467
ethyl 4-[3-(4-cyanophenoxy)-5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoyl]piperazine-1-carboxylate
CID 66818313
[4-(ethylaminomethyl)piperidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone;hydrochloride
CID 119645905
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile
CID 51082940
3-[[4-(pyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 51190549
(3,5-dimethoxyphenyl)-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110411665
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile (CID 91205779) is 4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile is CCC1CCN(C(=O)c2cc(OCc3ccc(C#N)cc3)cc(Oc3ccc(C#N)cc3)c2)CC1.
What is the InChIKey of 4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile?
The InChIKey is PNYBUYSUNFCQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-2-21-11-13-32(14-12-21)29(33)25-15-27(34-20-24-5-3-22(18-30)4-6-24)17-28(16-25)35-26-9-7-23(19-31)8-10-26/h3-10,15-17,21H,2,11-14,20H2,1H3.
What are the key properties of 4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile?
4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile has a molecular weight of 465.55 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 91205779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).