4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide

C21H23Cl2N3O2 — CID 19742826

IUPAC4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide
SMILESNc1cc(OCc2cccc(Cl)c2)c(C(=O)NC2CN3CCC2CC3)cc1Cl
InChIInChI=1S/C21H23Cl2N3O2/c22-15-3-1-2-13(8-15)12-28-20-10-18(24)17(23)9-16(20)21(27)25-19-11-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12,24H2,(H,25,27)
InChIKeyMTQPFTMAPQNBPG-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.98
Rot. Bonds5

About 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide

4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide (PubChem CID 19742826) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide.

Molecular Properties

Compound Name4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide
PubChem CID19742826
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide
SMILESNc1cc(OCc2cccc(Cl)c2)c(C(=O)NC2CN3CCC2CC3)cc1Cl
InChIInChI=1S/C21H23Cl2N3O2/c22-15-3-1-2-13(8-15)12-28-20-10-18(24)17(23)9-16(20)21(27)25-19-11-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12,24H2,(H,25,27)
InChIKeyMTQPFTMAPQNBPG-UHFFFAOYSA-N
XLogP3.98
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
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CID 19883416
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide
CID 3996470
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide
CID 107988022
4-amino-5-chloro-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methoxybenzamide
CID 119899547
3-(aminomethyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18069977
4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide
CID 91592044
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(2,4-dichlorophenoxy)acetamide
CID 4286317
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea
CID 20787787
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxynaphthalene-2-carboxamide
CID 10150574
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-ethoxybenzamide
CID 68666556
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydrazinylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide?
The IUPAC name of 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide (CID 19742826) is 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide.
What is the SMILES notation for 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide?
The canonical SMILES for 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide is Nc1cc(OCc2cccc(Cl)c2)c(C(=O)NC2CN3CCC2CC3)cc1Cl.
What is the InChIKey of 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide?
The InChIKey is MTQPFTMAPQNBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c22-15-3-1-2-13(8-15)12-28-20-10-18(24)17(23)9-16(20)21(27)25-19-11-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12,24H2,(H,25,27).
What are the key properties of 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide?
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide has a molecular weight of 420.34 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-[(3-chlorophenyl)methoxy]benzamide is sourced from PubChem (CID 19742826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).