N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide

C22H21N3O3 — CID 18775468

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21N3O3/c26-20(23-19-13-24-11-9-14(19)10-12-24)15-5-7-16(8-6-15)25-21(27)17-3-1-2-4-18(17)22(25)28/h1-8,14,19H,9-13H2,(H,23,26)
InChIKeyWCJNWLCIOFYVFX-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.31
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 18775468) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
PubChem CID18775468
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21N3O3/c26-20(23-19-13-24-11-9-14(19)10-12-24)15-5-7-16(8-6-15)25-21(27)17-3-1-2-4-18(17)22(25)28/h1-8,14,19H,9-13H2,(H,23,26)
InChIKeyWCJNWLCIOFYVFX-UHFFFAOYSA-N
XLogP2.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-methylphenyl)benzamide
CID 91404239
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide
CID 3478875
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-fluorophenyl)benzamide
CID 67326377
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid
CID 131929147
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-chlorophenyl)sulfanylbenzamide
CID 18383684
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide (CID 18775468) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide is O=C(NC1CN2CCC1CC2)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is WCJNWLCIOFYVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-20(23-19-13-24-11-9-14(19)10-12-24)15-5-7-16(8-6-15)25-21(27)17-3-1-2-4-18(17)22(25)28/h1-8,14,19H,9-13H2,(H,23,26).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 375.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 18775468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).