2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile

C26H40ClN3 — CID 22751868

IUPAC2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile
SMILESCC(C)N(CCC(C#N)(CCN1CC2CCC(CC2)C1)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C26H40ClN3/c1-20(2)30(21(3)4)16-14-26(19-28,24-9-11-25(27)12-10-24)13-15-29-17-22-5-6-23(18-29)8-7-22/h9-12,20-23H,5-8,13-18H2,1-4H3
InChIKeyZXHWCHCOAMJOBZ-UHFFFAOYSA-N
MW430.08 g/mol
LogP6.12
Rot. Bonds9

About 2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile

2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile (PubChem CID 22751868) has the molecular formula C26H40ClN3 and a molecular weight of 430.08 g/mol. Its IUPAC name is 2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile.

Molecular Properties

Compound Name2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile
PubChem CID22751868
Molecular FormulaC26H40ClN3
Molecular Weight430.08 g/mol
Exact Mass429.29
IUPAC Name2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile
SMILESCC(C)N(CCC(C#N)(CCN1CC2CCC(CC2)C1)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C26H40ClN3/c1-20(2)30(21(3)4)16-14-26(19-28,24-9-11-25(27)12-10-24)13-15-29-17-22-5-6-23(18-29)8-7-22/h9-12,20-23H,5-8,13-18H2,1-4H3
InChIKeyZXHWCHCOAMJOBZ-UHFFFAOYSA-N
XLogP6.12
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.08
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile?
The IUPAC name of 2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile (CID 22751868) is 2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile.
What is the SMILES notation for 2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile?
The canonical SMILES for 2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile is CC(C)N(CCC(C#N)(CCN1CC2CCC(CC2)C1)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile?
The InChIKey is ZXHWCHCOAMJOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40ClN3/c1-20(2)30(21(3)4)16-14-26(19-28,24-9-11-25(27)12-10-24)13-15-29-17-22-5-6-23(18-29)8-7-22/h9-12,20-23H,5-8,13-18H2,1-4H3.
What are the key properties of 2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile?
2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile has a molecular weight of 430.08 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanenitrile is sourced from PubChem (CID 22751868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).