4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile

C39H42N4O5 — CID 163704733

IUPAC4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(CN2CCC(O)N(CC(COc3ccc(C#N)cc3)OCc3ccccc3)CC2)OCc2ccccc2)cc1
InChIInChI=1S/C39H42N4O5/c40-23-31-11-15-35(16-12-31)47-29-37(45-27-33-7-3-1-4-8-33)25-42-20-19-39(44)43(22-21-42)26-38(46-28-34-9-5-2-6-10-34)30-48-36-17-13-32(24-41)14-18-36/h1-18,37-39,44H,19-22,25-30H2
InChIKeyKECJEMKQSBAFNB-UHFFFAOYSA-N
MW646.79 g/mol
LogP5.38
Rot. Bonds16

About 4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile

4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile (PubChem CID 163704733) has the molecular formula C39H42N4O5 and a molecular weight of 646.79 g/mol. Its IUPAC name is 4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile
PubChem CID163704733
Molecular FormulaC39H42N4O5
Molecular Weight646.79 g/mol
Exact Mass646.32
IUPAC Name4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(CN2CCC(O)N(CC(COc3ccc(C#N)cc3)OCc3ccccc3)CC2)OCc2ccccc2)cc1
InChIInChI=1S/C39H42N4O5/c40-23-31-11-15-35(16-12-31)47-29-37(45-27-33-7-3-1-4-8-33)25-42-20-19-39(44)43(22-21-42)26-38(46-28-34-9-5-2-6-10-34)30-48-36-17-13-32(24-41)14-18-36/h1-18,37-39,44H,19-22,25-30H2
InChIKeyKECJEMKQSBAFNB-UHFFFAOYSA-N
XLogP5.38
TPSA111.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 55504363
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
CID 100851303
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330
4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 110901888
1-(1-benzylpiperidin-4-yl)-2-phenoxyethanol
CID 59280139
4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
CID 62917204
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
4-[4-(3-hydroxy-4-phenoxybutyl)piperazin-1-yl]benzonitrile
CID 19840232
1-benzyl-4-(2-phenylmethoxy-3-trityloxypropyl)piperazine
CID 118166318
4-[3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]benzonitrile
CID 86952146

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile (CID 163704733) is 4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile is N#Cc1ccc(OCC(CN2CCC(O)N(CC(COc3ccc(C#N)cc3)OCc3ccccc3)CC2)OCc2ccccc2)cc1.
What is the InChIKey of 4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile?
The InChIKey is KECJEMKQSBAFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O5/c40-23-31-11-15-35(16-12-31)47-29-37(45-27-33-7-3-1-4-8-33)25-42-20-19-39(44)43(22-21-42)26-38(46-28-34-9-5-2-6-10-34)30-48-36-17-13-32(24-41)14-18-36/h1-18,37-39,44H,19-22,25-30H2.
What are the key properties of 4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile?
4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile has a molecular weight of 646.79 g/mol, XLogP of 5.38, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-(4-cyanophenoxy)-2-phenylmethoxypropyl]-5-hydroxy-1,4-diazepan-1-yl]-2-phenylmethoxypropoxy]benzonitrile is sourced from PubChem (CID 163704733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).