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

C21H31N5O2 — CID 22235599

IUPAC8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESCCCNC(=O)N1CC2CCC(C1)N2CC(N)CCOc1ccc(C#N)cc1
InChIInChI=1S/C21H31N5O2/c1-2-10-24-21(27)25-14-18-5-6-19(15-25)26(18)13-17(23)9-11-28-20-7-3-16(12-22)4-8-20/h3-4,7-8,17-19H,2,5-6,9-11,13-15,23H2,1H3,(H,24,27)
InChIKeyOOWBMGPTDHWAIE-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.92
Rot. Bonds8

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

8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 22235599) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
PubChem CID22235599
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESCCCNC(=O)N1CC2CCC(C1)N2CC(N)CCOc1ccc(C#N)cc1
InChIInChI=1S/C21H31N5O2/c1-2-10-24-21(27)25-14-18-5-6-19(15-25)26(18)13-17(23)9-11-28-20-7-3-16(12-22)4-8-20/h3-4,7-8,17-19H,2,5-6,9-11,13-15,23H2,1H3,(H,24,27)
InChIKeyOOWBMGPTDHWAIE-UHFFFAOYSA-N
XLogP1.92
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-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

N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235678
8-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235654
(3R)-N-[2-(4-cyanophenoxy)ethyl]-3-methylpyrrolidine-1-carboxamide
CID 97023654
N-[2-(4-cyanophenoxy)ethyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
CID 71867864
8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235336
8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235585
8-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235451
8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235648
7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 54316128
methyl N-[(2S)-1-(4-cyanophenoxy)-3-(3,8-diazabicyclo[3.2.1]octan-8-yl)propan-2-yl]carbamate
CID 86590992
4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile
CID 22235645
4-[[3-(4-cyanophenoxy)azetidine-1-carbonyl]amino]butanoic acid
CID 122022820

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of 8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (CID 22235599) is 8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for 8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for 8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is CCCNC(=O)N1CC2CCC(C1)N2CC(N)CCOc1ccc(C#N)cc1.
What is the InChIKey of 8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is OOWBMGPTDHWAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-2-10-24-21(27)25-14-18-5-6-19(15-25)26(18)13-17(23)9-11-28-20-7-3-16(12-22)4-8-20/h3-4,7-8,17-19H,2,5-6,9-11,13-15,23H2,1H3,(H,24,27).
What are the key properties of 8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 22235599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).