4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile

C25H30N2O2 — CID 20535750

IUPAC4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile
SMILESCCOc1cccc2c1OCc1ccccc1C2(C#N)CCCN1CCCCC1
InChIInChI=1S/C25H30N2O2/c1-2-28-23-13-8-12-22-24(23)29-18-20-10-4-5-11-21(20)25(22,19-26)14-9-17-27-15-6-3-7-16-27/h4-5,8,10-13H,2-3,6-7,9,14-18H2,1H3
InChIKeyFYCKCTWZQJHCSA-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.05
Rot. Bonds6

About 4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile

4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile (PubChem CID 20535750) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile.

Molecular Properties

Compound Name4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile
PubChem CID20535750
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile
SMILESCCOc1cccc2c1OCc1ccccc1C2(C#N)CCCN1CCCCC1
InChIInChI=1S/C25H30N2O2/c1-2-28-23-13-8-12-22-24(23)29-18-20-10-4-5-11-21(20)25(22,19-26)14-9-17-27-15-6-3-7-16-27/h4-5,8,10-13H,2-3,6-7,9,14-18H2,1H3
InChIKeyFYCKCTWZQJHCSA-UHFFFAOYSA-N
XLogP5.05
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile with MolForge

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Related Compounds

oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
CID 23723097
2-methoxy-11-(2-pyrrolidin-1-ylethyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile
CID 20535783
1-[2-(2-ethoxyphenyl)ethyl]piperidine
CID 21117435
2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-ol
CID 29730
4-(2-ethoxyphenyl)-1-propylazepan-4-ol
CID 65077808
N-[1-(2-ethoxyphenyl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43108073
1-[3-[2-(methoxymethoxy)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]propyl]piperidine
CID 19261385
8-ethoxy-4H-chromen-3-one
CID 82604473
1-[2-(2-ethoxy-6-phenylphenyl)ethyl]piperidine
CID 57240219
2-ethoxy-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 28657450
2-ethoxy-6-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 82980200
2-(3-piperidin-1-ium-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
CID 6975361

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile?
The IUPAC name of 4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile (CID 20535750) is 4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile.
What is the SMILES notation for 4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile?
The canonical SMILES for 4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile is CCOc1cccc2c1OCc1ccccc1C2(C#N)CCCN1CCCCC1.
What is the InChIKey of 4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile?
The InChIKey is FYCKCTWZQJHCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-2-28-23-13-8-12-22-24(23)29-18-20-10-4-5-11-21(20)25(22,19-26)14-9-17-27-15-6-3-7-16-27/h4-5,8,10-13H,2-3,6-7,9,14-18H2,1H3.
What are the key properties of 4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile?
4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile has a molecular weight of 390.53 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-11-(3-piperidin-1-ylpropyl)-6H-benzo[c][1]benzoxepine-11-carbonitrile is sourced from PubChem (CID 20535750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).