4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile

C24H36N4O — CID 18541050

IUPAC4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile
SMILESCN(CC(=O)C(C)(C)C)C1C2CCC1CN(CCCNc1ccc(C#N)cc1)C2
InChIInChI=1S/C24H36N4O/c1-24(2,3)22(29)17-27(4)23-19-8-9-20(23)16-28(15-19)13-5-12-26-21-10-6-18(14-25)7-11-21/h6-7,10-11,19-20,23,26H,5,8-9,12-13,15-17H2,1-4H3
InChIKeyLCYJAPSJVDQCTR-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.62
Rot. Bonds8

About 4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile

4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile (PubChem CID 18541050) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is 4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile.

Molecular Properties

Compound Name4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile
PubChem CID18541050
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile
SMILESCN(CC(=O)C(C)(C)C)C1C2CCC1CN(CCCNc1ccc(C#N)cc1)C2
InChIInChI=1S/C24H36N4O/c1-24(2,3)22(29)17-27(4)23-19-8-9-20(23)16-28(15-19)13-5-12-26-21-10-6-18(14-25)7-11-21/h6-7,10-11,19-20,23,26H,5,8-9,12-13,15-17H2,1-4H3
InChIKeyLCYJAPSJVDQCTR-UHFFFAOYSA-N
XLogP3.62
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile
CID 69063570
N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 70151654
4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile
CID 18541019
2-[[3-[3-(4-cyanophenyl)sulfonylpropyl]-3-azabicyclo[3.2.1]octan-8-yl]-methylamino]-N-propan-2-ylacetamide
CID 18541038
3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 22235523
4-(4-cyanoanilino)-N,N-dimethylbutanamide
CID 54983863
4-[4-(3,4-dimethoxyphenoxy)-4-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]butyl]benzonitrile
CID 70147615
2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate
CID 18541029
8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235648
N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N,2-dimethylpropanamide
CID 18540917
4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile
CID 103858479
4-(4-hydroxypentylamino)benzonitrile
CID 107269238

Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile?
The IUPAC name of 4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile (CID 18541050) is 4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile.
What is the SMILES notation for 4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile?
The canonical SMILES for 4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile is CN(CC(=O)C(C)(C)C)C1C2CCC1CN(CCCNc1ccc(C#N)cc1)C2.
What is the InChIKey of 4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile?
The InChIKey is LCYJAPSJVDQCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O/c1-24(2,3)22(29)17-27(4)23-19-8-9-20(23)16-28(15-19)13-5-12-26-21-10-6-18(14-25)7-11-21/h6-7,10-11,19-20,23,26H,5,8-9,12-13,15-17H2,1-4H3.
What are the key properties of 4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile?
4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile has a molecular weight of 396.58 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile is sourced from PubChem (CID 18541050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).