N-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide

C17H24N2O — CID 102565357

IUPACN-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide
SMILESCN1CCC(NC(=O)c2ccccc2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C17H24N2O/c1-19-12-11-15(14-9-5-6-10-16(14)19)18-17(20)13-7-3-2-4-8-13/h2-4,7-8,14-16H,5-6,9-12H2,1H3,(H,18,20)/t14-,15?,16+/m1/s1
InChIKeyWQEACRKNPKAUDS-TUOGLVOQSA-N
MW272.39 g/mol
LogP2.68
Rot. Bonds2

About N-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide

N-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide (PubChem CID 102565357) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is N-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide
PubChem CID102565357
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC NameN-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide
SMILESCN1CCC(NC(=O)c2ccccc2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C17H24N2O/c1-19-12-11-15(14-9-5-6-10-16(14)19)18-17(20)13-7-3-2-4-8-13/h2-4,7-8,14-16H,5-6,9-12H2,1H3,(H,18,20)/t14-,15?,16+/m1/s1
InChIKeyWQEACRKNPKAUDS-TUOGLVOQSA-N
XLogP2.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide?
The IUPAC name of N-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide (CID 102565357) is N-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide.
What is the SMILES notation for N-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide?
The canonical SMILES for N-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide is CN1CCC(NC(=O)c2ccccc2)[C@H]2CCCC[C@@H]21.
What is the InChIKey of N-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide?
The InChIKey is WQEACRKNPKAUDS-TUOGLVOQSA-N. The full InChI is InChI=1S/C17H24N2O/c1-19-12-11-15(14-9-5-6-10-16(14)19)18-17(20)13-7-3-2-4-8-13/h2-4,7-8,14-16H,5-6,9-12H2,1H3,(H,18,20)/t14-,15?,16+/m1/s1.
What are the key properties of N-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide?
N-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide has a molecular weight of 272.39 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,8aS)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]benzamide is sourced from PubChem (CID 102565357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).