N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

C20H28N4O2 — CID 22235678

IUPACN-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESCCCCNC(=O)N1CC2CCC(C1)N2CCOc1ccc(C#N)cc1
InChIInChI=1S/C20H28N4O2/c1-2-3-10-22-20(25)23-14-17-6-7-18(15-23)24(17)11-12-26-19-8-4-16(13-21)5-9-19/h4-5,8-9,17-18H,2-3,6-7,10-12,14-15H2,1H3,(H,22,25)
InChIKeyPXDGCVVLVGBMTN-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.60
Rot. Bonds7

About N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 22235678) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound NameN-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
PubChem CID22235678
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC NameN-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESCCCCNC(=O)N1CC2CCC(C1)N2CCOc1ccc(C#N)cc1
InChIInChI=1S/C20H28N4O2/c1-2-3-10-22-20(25)23-14-17-6-7-18(15-23)24(17)11-12-26-19-8-4-16(13-21)5-9-19/h4-5,8-9,17-18H,2-3,6-7,10-12,14-15H2,1H3,(H,22,25)
InChIKeyPXDGCVVLVGBMTN-UHFFFAOYSA-N
XLogP2.60
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235599
8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235336
(3R)-N-[2-(4-cyanophenoxy)ethyl]-3-methylpyrrolidine-1-carboxamide
CID 97023654
8-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235654
8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235585
N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide
CID 139987431
N-[2-(4-cyanophenoxy)ethyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
CID 71867864
8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235648
4-[[3-(4-cyanophenoxy)azetidine-1-carbonyl]amino]butanoic acid
CID 122022820
4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile
CID 63763441
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689

Frequently Asked Questions

What is the IUPAC name of N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (CID 22235678) is N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is CCCCNC(=O)N1CC2CCC(C1)N2CCOc1ccc(C#N)cc1.
What is the InChIKey of N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is PXDGCVVLVGBMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-2-3-10-22-20(25)23-14-17-6-7-18(15-23)24(17)11-12-26-19-8-4-16(13-21)5-9-19/h4-5,8-9,17-18H,2-3,6-7,10-12,14-15H2,1H3,(H,22,25).
What are the key properties of N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 22235678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).