2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide

C26H32N4O3 — CID 24997929

IUPAC2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide
SMILESN#Cc1ccc(OCCCN2CC3CN(CC(=O)NCCc4ccccc4)CC(C2)O3)cc1
InChIInChI=1S/C26H32N4O3/c27-15-22-7-9-23(10-8-22)32-14-4-13-29-16-24-18-30(19-25(17-29)33-24)20-26(31)28-12-11-21-5-2-1-3-6-21/h1-3,5-10,24-25H,4,11-14,16-20H2,(H,28,31)
InChIKeyHZKJULLALDPRFD-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.07
Rot. Bonds10

About 2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide

2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide (PubChem CID 24997929) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide
PubChem CID24997929
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide
SMILESN#Cc1ccc(OCCCN2CC3CN(CC(=O)NCCc4ccccc4)CC(C2)O3)cc1
InChIInChI=1S/C26H32N4O3/c27-15-22-7-9-23(10-8-22)32-14-4-13-29-16-24-18-30(19-25(17-29)33-24)20-26(31)28-12-11-21-5-2-1-3-6-21/h1-3,5-10,24-25H,4,11-14,16-20H2,(H,28,31)
InChIKeyHZKJULLALDPRFD-UHFFFAOYSA-N
XLogP2.07
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 24998241
N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 69401621
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 11597831
2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
CID 25001749
3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid
CID 68928742
1-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
CID 11533694
2-[7-[2-[2-(4-cyanophenoxy)ethyl-methylsulfonylamino]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylpropyl)acetamide
CID 69403350
3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide
CID 69401630
N-[(4-cyanophenyl)methyl]-2-[7-(2-pyridin-4-ylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 25002076
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 11691395
N-[(4-cyanophenyl)methyl]-2-[7-[2-[4-(trifluoromethyl)phenyl]ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 24998866
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide
CID 11663145

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide (CID 24997929) is 2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide is N#Cc1ccc(OCCCN2CC3CN(CC(=O)NCCc4ccccc4)CC(C2)O3)cc1.
What is the InChIKey of 2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is HZKJULLALDPRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c27-15-22-7-9-23(10-8-22)32-14-4-13-29-16-24-18-30(19-25(17-29)33-24)20-26(31)28-12-11-21-5-2-1-3-6-21/h1-3,5-10,24-25H,4,11-14,16-20H2,(H,28,31).
What are the key properties of 2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide?
2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 448.57 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 24997929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).