3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C23H35N5O — CID 22235523

IUPAC3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCCCCCCNC(=O)N1C2CCC1CN(CCCNc1ccc(C#N)cc1)C2
InChIInChI=1S/C23H35N5O/c1-2-3-4-5-13-26-23(29)28-21-11-12-22(28)18-27(17-21)15-6-14-25-20-9-7-19(16-24)8-10-20/h7-10,21-22,25H,2-6,11-15,17-18H2,1H3,(H,26,29)
InChIKeyMJZJFPAZFJIOJM-UHFFFAOYSA-N
MW397.57 g/mol
LogP3.80
Rot. Bonds10

About 3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 22235523) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is 3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID22235523
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC Name3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCCCCCCNC(=O)N1C2CCC1CN(CCCNc1ccc(C#N)cc1)C2
InChIInChI=1S/C23H35N5O/c1-2-3-4-5-13-26-23(29)28-21-11-12-22(28)18-27(17-21)15-6-14-25-20-9-7-19(16-24)8-10-20/h7-10,21-22,25H,2-6,11-15,17-18H2,1H3,(H,26,29)
InChIKeyMJZJFPAZFJIOJM-UHFFFAOYSA-N
XLogP3.80
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
4-(decylamino)benzonitrile
CID 23349332
8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235648
4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile
CID 18541050
N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235678
4-[[4-(tetradecylamino)phenyl]diazenyl]benzonitrile
CID 5051990
N-(4-cyanophenyl)-4-pentylpiperazine-1-carboxamide
CID 113110843
4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile
CID 22235360
4-cyano-N-decylbenzamide
CID 14179073
1-N-butyl-4-N-(4-cyanophenyl)cyclohexane-1,4-dicarboxamide
CID 109145210
N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide
CID 139987431
N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 70151654

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 22235523) is 3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is CCCCCCNC(=O)N1C2CCC1CN(CCCNc1ccc(C#N)cc1)C2.
What is the InChIKey of 3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is MJZJFPAZFJIOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O/c1-2-3-4-5-13-26-23(29)28-21-11-12-22(28)18-27(17-21)15-6-14-25-20-9-7-19(16-24)8-10-20/h7-10,21-22,25H,2-6,11-15,17-18H2,1H3,(H,26,29).
What are the key properties of 3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 397.57 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 22235523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).