8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

C20H29N5O — CID 22235648

IUPAC8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESCC(C)NC(=O)N1CC2CCC(C1)N2CCCNc1ccc(C#N)cc1
InChIInChI=1S/C20H29N5O/c1-15(2)23-20(26)24-13-18-8-9-19(14-24)25(18)11-3-10-22-17-6-4-16(12-21)5-7-17/h4-7,15,18-19,22H,3,8-11,13-14H2,1-2H3,(H,23,26)
InChIKeyGJGSZNGWDBNTJP-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.63
Rot. Bonds6

About 8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 22235648) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
PubChem CID22235648
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESCC(C)NC(=O)N1CC2CCC(C1)N2CCCNc1ccc(C#N)cc1
InChIInChI=1S/C20H29N5O/c1-15(2)23-20(26)24-13-18-8-9-19(14-24)25(18)11-3-10-22-17-6-4-16(12-21)5-7-17/h4-7,15,18-19,22H,3,8-11,13-14H2,1-2H3,(H,23,26)
InChIKeyGJGSZNGWDBNTJP-UHFFFAOYSA-N
XLogP2.63
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide with MolForge

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Related Compounds

4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile
CID 22235360
N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235678
4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile
CID 22235410
3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 22235523
4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile
CID 69063570
4-(4-hydroxypentylamino)benzonitrile
CID 107269238
8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235585
4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile
CID 103858479
4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile
CID 18541050
8-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235654
4-[1-(4-hydroxyphenoxy)-4-[3-(3-methylbutanoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butyl]benzonitrile
CID 22235684
8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235336

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of 8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (CID 22235648) is 8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for 8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for 8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is CC(C)NC(=O)N1CC2CCC(C1)N2CCCNc1ccc(C#N)cc1.
What is the InChIKey of 8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is GJGSZNGWDBNTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-15(2)23-20(26)24-13-18-8-9-19(14-24)25(18)11-3-10-22-17-6-4-16(12-21)5-7-17/h4-7,15,18-19,22H,3,8-11,13-14H2,1-2H3,(H,23,26).
What are the key properties of 8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 355.49 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 22235648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).