4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide

C22H32ClN3O3 — CID 45243304

IUPAC4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(C3CN4CCC3CC4)CC2)c(Cl)c1
InChIInChI=1S/C22H32ClN3O3/c1-28-13-8-24-22(27)17-2-3-21(19(23)14-17)29-18-6-11-26(12-7-18)20-15-25-9-4-16(20)5-10-25/h2-3,14,16,18,20H,4-13,15H2,1H3,(H,24,27)
InChIKeyYRSFFXZEZZIZFN-UHFFFAOYSA-N
MW421.97 g/mol
LogP2.65
Rot. Bonds7

About 4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide

4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide (PubChem CID 45243304) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 g/mol. Its IUPAC name is 4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
PubChem CID45243304
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(C3CN4CCC3CC4)CC2)c(Cl)c1
InChIInChI=1S/C22H32ClN3O3/c1-28-13-8-24-22(27)17-2-3-21(19(23)14-17)29-18-6-11-26(12-7-18)20-15-25-9-4-16(20)5-10-25/h2-3,14,16,18,20H,4-13,15H2,1H3,(H,24,27)
InChIKeyYRSFFXZEZZIZFN-UHFFFAOYSA-N
XLogP2.65
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 52.65
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

3-chloro-4-(1-cycloheptylpiperidin-4-yl)oxy-N-(2-methoxyethyl)benzamide
CID 26407252
3-chloro-4-(1-cyclohexylpiperidin-4-yl)oxy-N-(2-methoxyethyl)benzamide
CID 26406628
3-chloro-N-(2-methoxyethyl)-4-[1-(oxan-4-yl)piperidin-4-yl]oxybenzamide
CID 42512436
4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
CID 72914427
3-chloro-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 97286367
3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42592233
3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide
CID 25461070
3-chloro-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 25284964
3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42241824
3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 42190947
3-chloro-N-(2-methoxyethyl)-4-[1-(1-pyridin-2-ylpropan-2-yl)piperidin-4-yl]oxybenzamide
CID 45216288
3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 42213601

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide (CID 45243304) is 4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(OC2CCN(C3CN4CCC3CC4)CC2)c(Cl)c1.
What is the InChIKey of 4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide?
The InChIKey is YRSFFXZEZZIZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O3/c1-28-13-8-24-22(27)17-2-3-21(19(23)14-17)29-18-6-11-26(12-7-18)20-15-25-9-4-16(20)5-10-25/h2-3,14,16,18,20H,4-13,15H2,1H3,(H,24,27).
What are the key properties of 4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide?
4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide has a molecular weight of 421.97 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 45243304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).