N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide

C24H28ClN3O3 — CID 54130453

IUPACN-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1NC(=O)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H28ClN3O3/c1-15(29)26-21-13-23(31-2)22(12-20(21)25)27-24(30)17-10-18-8-9-19(11-17)28(18)14-16-6-4-3-5-7-16/h3-7,12-13,17-19H,8-11,14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyNTYWVRLEGBWYJA-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.69
Rot. Bonds6

About N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide

N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 54130453) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID54130453
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC NameN-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1NC(=O)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H28ClN3O3/c1-15(29)26-21-13-23(31-2)22(12-20(21)25)27-24(30)17-10-18-8-9-19(11-17)28(18)14-16-6-4-3-5-7-16/h3-7,12-13,17-19H,8-11,14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyNTYWVRLEGBWYJA-UHFFFAOYSA-N
XLogP4.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide with MolForge

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Related Compounds

methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
(1R,5S)-8-benzyl-N-(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)-8-azabicyclo[3.2.1]octane-3-carboxamide
CID 70099398
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxy-5-methylphenyl)methanone
CID 171947109
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide
CID 3059383
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)urea
CID 43813857
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
CID 3059281
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
N-(4-chloro-2,5-dimethoxyphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152391
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone
CID 171940451
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methylprop-2-en-1-one
CID 171938910
N-(4-chloro-2,5-dimethoxyphenyl)-1-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 45012607
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-bromo-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 3059378

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 54130453) is N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide is COc1cc(NC(C)=O)c(Cl)cc1NC(=O)C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is NTYWVRLEGBWYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-15(29)26-21-13-23(31-2)22(12-20(21)25)27-24(30)17-10-18-8-9-19(11-17)28(18)14-16-6-4-3-5-7-16/h3-7,12-13,17-19H,8-11,14H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide?
N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 441.96 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-5-chloro-2-methoxyphenyl)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 54130453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).