N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide

C22H29N5O2 — CID 139987431

IUPACN-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide
SMILESCCCCNC(=O)CN1CC2CCC(C1)N2CCOc1ccc(C#N)cc1C#N
InChIInChI=1S/C22H29N5O2/c1-2-3-8-25-22(28)16-26-14-19-5-6-20(15-26)27(19)9-10-29-21-7-4-17(12-23)11-18(21)13-24/h4,7,11,19-20H,2-3,5-6,8-10,14-16H2,1H3,(H,25,28)
InChIKeyUEYTYEBAHBKQBV-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.87
Rot. Bonds9

About N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide

N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide (PubChem CID 139987431) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide
PubChem CID139987431
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide
SMILESCCCCNC(=O)CN1CC2CCC(C1)N2CCOc1ccc(C#N)cc1C#N
InChIInChI=1S/C22H29N5O2/c1-2-3-8-25-22(28)16-26-14-19-5-6-20(15-26)27(19)9-10-29-21-7-4-17(12-23)11-18(21)13-24/h4,7,11,19-20H,2-3,5-6,8-10,14-16H2,1H3,(H,25,28)
InChIKeyUEYTYEBAHBKQBV-UHFFFAOYSA-N
XLogP1.87
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.87
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-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235678
2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 68925665
2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide
CID 139987478
2-(4-bromo-2-cyanophenoxy)-N-butylacetamide
CID 80602356
2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide
CID 139987481
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-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 22235523
2-(3-aminopyrrolidin-1-yl)-N-butylacetamide
CID 62067276
2-[8-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(dimethylamino)phenyl]acetamide
CID 139987426
2-(4-cyano-2-ethoxyphenoxy)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30532507
1-butyl-3-(4-cyano-2-methoxyphenyl)urea
CID 104844634
N-butyl-2-(4-cyano-2-methoxyanilino)propanamide
CID 104848711

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide?
The IUPAC name of N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide (CID 139987431) is N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide.
What is the SMILES notation for N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide?
The canonical SMILES for N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide is CCCCNC(=O)CN1CC2CCC(C1)N2CCOc1ccc(C#N)cc1C#N.
What is the InChIKey of N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide?
The InChIKey is UEYTYEBAHBKQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-2-3-8-25-22(28)16-26-14-19-5-6-20(15-26)27(19)9-10-29-21-7-4-17(12-23)11-18(21)13-24/h4,7,11,19-20H,2-3,5-6,8-10,14-16H2,1H3,(H,25,28).
What are the key properties of N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide?
N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide has a molecular weight of 395.51 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide is sourced from PubChem (CID 139987431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).