4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide

C22H24BrCl2N3O2 — CID 3059367

IUPAC4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Br)cc1C(=O)NC1CC2CCC(C1)N2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H24BrCl2N3O2/c1-30-21-10-20(26)17(23)9-16(21)22(29)27-13-7-14-3-4-15(8-13)28(14)11-12-2-5-18(24)19(25)6-12/h2,5-6,9-10,13-15H,3-4,7-8,11,26H2,1H3,(H,27,29)
InChIKeyBFOLUERZXGCFFW-UHFFFAOYSA-N
MW513.26 g/mol
LogP5.27
Rot. Bonds5

About 4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide

4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide (PubChem CID 3059367) has the molecular formula C22H24BrCl2N3O2 and a molecular weight of 513.26 g/mol. Its IUPAC name is 4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide
PubChem CID3059367
Molecular FormulaC22H24BrCl2N3O2
Molecular Weight513.26 g/mol
Exact Mass511.04
IUPAC Name4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Br)cc1C(=O)NC1CC2CCC(C1)N2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H24BrCl2N3O2/c1-30-21-10-20(26)17(23)9-16(21)22(29)27-13-7-14-3-4-15(8-13)28(14)11-12-2-5-18(24)19(25)6-12/h2,5-6,9-10,13-15H,3-4,7-8,11,26H2,1H3,(H,27,29)
InChIKeyBFOLUERZXGCFFW-UHFFFAOYSA-N
XLogP5.27
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.26
LogP ≤ 55.27
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-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide
CID 3059383
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 3059378
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
CID 3059281
4-amino-5-chloro-2-methoxy-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzamide;dihydrochloride
CID 119892106
4-[3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-9-azabicyclo[3.3.1]nonan-9-yl]butanoic acid;hydrochloride
CID 67750450
5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide
CID 12003417
5-chloro-N-[(1R,5R)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide
CID 56672418
N-[(1S,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-bromobenzamide
CID 7223858
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate
CID 14403219
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
ethyl 2-[(1R,5S)-3-[(4-acetamido-2-methoxybenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetate
CID 10787355
2-fluoro-N-[9-[(4-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 43813940

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide (CID 3059367) is 4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide is COc1cc(N)c(Br)cc1C(=O)NC1CC2CCC(C1)N2Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide?
The InChIKey is BFOLUERZXGCFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrCl2N3O2/c1-30-21-10-20(26)17(23)9-16(21)22(29)27-13-7-14-3-4-15(8-13)28(14)11-12-2-5-18(24)19(25)6-12/h2,5-6,9-10,13-15H,3-4,7-8,11,26H2,1H3,(H,27,29).
What are the key properties of 4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide?
4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide has a molecular weight of 513.26 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-bromo-N-[8-[(3,4-dichlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 3059367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).