4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide

C17H23ClN2O — CID 12596837

IUPAC4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide
SMILESCN1CCC2C(CCCC2NC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H23ClN2O/c1-20-10-9-15-13(11-20)3-2-4-16(15)19-17(21)12-5-7-14(18)8-6-12/h5-8,13,15-16H,2-4,9-11H2,1H3,(H,19,21)
InChIKeyPRJGCDIWQLEJOU-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.19
Rot. Bonds2

About 4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide

4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide (PubChem CID 12596837) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide
PubChem CID12596837
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide
SMILESCN1CCC2C(CCCC2NC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H23ClN2O/c1-20-10-9-15-13(11-20)3-2-4-16(15)19-17(21)12-5-7-14(18)8-6-12/h5-8,13,15-16H,2-4,9-11H2,1H3,(H,19,21)
InChIKeyPRJGCDIWQLEJOU-UHFFFAOYSA-N
XLogP3.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide with MolForge

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Related Compounds

N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide
CID 90679027
N-[(4aR,8R,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-3,4-dichlorobenzamide
CID 90679028
3,4,5-trimethoxy-N-[(5R)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]benzamide
CID 10428744
4-methoxy-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl)benzamide
CID 23620928
4-chloro-N-(2-hydroxycyclopentyl)benzamide
CID 14967652
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 40617766
[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate
CID 90679033
3,4,5-trimethoxy-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl)benzamide
CID 23620930
N-(2-aminocycloheptyl)-4-chlorobenzamide
CID 63258248
4-chloro-N-[2-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]benzamide
CID 46213935
4-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47368477
N-(1,3-dimethylpiperidin-4-yl)-4-sulfanylbenzamide
CID 107036333

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide?
The IUPAC name of 4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide (CID 12596837) is 4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide?
The canonical SMILES for 4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide is CN1CCC2C(CCCC2NC(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide?
The InChIKey is PRJGCDIWQLEJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-20-10-9-15-13(11-20)3-2-4-16(15)19-17(21)12-5-7-14(18)8-6-12/h5-8,13,15-16H,2-4,9-11H2,1H3,(H,19,21).
What are the key properties of 4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide?
4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide has a molecular weight of 306.84 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)benzamide is sourced from PubChem (CID 12596837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).