3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile

C29H28N4O3 — CID 141280516

IUPAC3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(Oc2cc(OCc3cccc(C#N)c3)cc(C(=O)N3CCC(CCN)CC3)c2)cc1
InChIInChI=1S/C29H28N4O3/c30-11-8-21-9-12-33(13-10-21)29(34)25-15-27(35-20-24-3-1-2-23(14-24)19-32)17-28(16-25)36-26-6-4-22(18-31)5-7-26/h1-7,14-17,21H,8-13,20,30H2
InChIKeyDLZKAISRUKRPOG-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.00
Rot. Bonds8

About 3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile

3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile (PubChem CID 141280516) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile
PubChem CID141280516
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(Oc2cc(OCc3cccc(C#N)c3)cc(C(=O)N3CCC(CCN)CC3)c2)cc1
InChIInChI=1S/C29H28N4O3/c30-11-8-21-9-12-33(13-10-21)29(34)25-15-27(35-20-24-3-1-2-23(14-24)19-32)17-28(16-25)36-26-6-4-22(18-31)5-7-26/h1-7,14-17,21H,8-13,20,30H2
InChIKeyDLZKAISRUKRPOG-UHFFFAOYSA-N
XLogP5.00
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 91205779
4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 111425141
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(2-phenylethoxy)phenoxy]benzamide
CID 141280450
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide
CID 66818658
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 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate
CID 66818346
4-[[6-(4-cyanophenoxy)-4-(4-ethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile
CID 90984394
3-[[4-(pyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 51190549
3-(4-cyanophenoxy)-5-(2-phenylethoxy)benzoic acid
CID 66818728
4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
CID 66818889
3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide
CID 173111682

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile (CID 141280516) is 3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile is N#Cc1ccc(Oc2cc(OCc3cccc(C#N)c3)cc(C(=O)N3CCC(CCN)CC3)c2)cc1.
What is the InChIKey of 3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile?
The InChIKey is DLZKAISRUKRPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c30-11-8-21-9-12-33(13-10-21)29(34)25-15-27(35-20-24-3-1-2-23(14-24)19-32)17-28(16-25)36-26-6-4-22(18-31)5-7-26/h1-7,14-17,21H,8-13,20,30H2.
What are the key properties of 3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile?
3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile has a molecular weight of 480.57 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 141280516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).