N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide

C19H27NO3 — CID 134707544

IUPACN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide
SMILESCc1cccc(OCC(=O)N(C)C2C[C@H]3CC(O)C[C@H]3C2)c1C
InChIInChI=1S/C19H27NO3/c1-12-5-4-6-18(13(12)2)23-11-19(22)20(3)16-7-14-9-17(21)10-15(14)8-16/h4-6,14-17,21H,7-11H2,1-3H3/t14-,15+,16?,17?
InChIKeyMUJLUXGVMJQLOU-RYTJFDOTSA-N
MW317.43 g/mol
LogP2.69
Rot. Bonds4

About N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide

N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide (PubChem CID 134707544) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide
PubChem CID134707544
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC NameN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide
SMILESCc1cccc(OCC(=O)N(C)C2C[C@H]3CC(O)C[C@H]3C2)c1C
InChIInChI=1S/C19H27NO3/c1-12-5-4-6-18(13(12)2)23-11-19(22)20(3)16-7-14-9-17(21)10-15(14)8-16/h4-6,14-17,21H,7-11H2,1-3H3/t14-,15+,16?,17?
InChIKeyMUJLUXGVMJQLOU-RYTJFDOTSA-N
XLogP2.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 135114982
N-cycloheptyl-N-methyl-2-(2-methylphenoxy)acetamide
CID 55468950
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide
CID 134706613
3-(2,3-dimethylphenoxy)-N-methyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119444434
2-(2,6-dimethylphenoxy)-N-methyl-N-piperidin-4-ylacetamide
CID 119444398
2-(2,3-dimethylphenoxy)-N-(4-hydroxycyclohexyl)acetamide
CID 43389110
2-(2,3-dimethylphenoxy)-N-[(1-hydroxycyclopentyl)methyl]-N-methylacetamide
CID 115759697
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-2-(2,3,6-trimethylphenoxy)acetamide
CID 135109820
N-cyclohexyl-2-(2-methoxyphenoxy)-N-methylacetamide
CID 19169782
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
2-[[2-(2,3-dimethylphenoxy)acetyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 8752558

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide?
The IUPAC name of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide (CID 134707544) is N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide.
What is the SMILES notation for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide?
The canonical SMILES for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide is Cc1cccc(OCC(=O)N(C)C2C[C@H]3CC(O)C[C@H]3C2)c1C.
What is the InChIKey of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide?
The InChIKey is MUJLUXGVMJQLOU-RYTJFDOTSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12-5-4-6-18(13(12)2)23-11-19(22)20(3)16-7-14-9-17(21)10-15(14)8-16/h4-6,14-17,21H,7-11H2,1-3H3/t14-,15+,16?,17?.
What are the key properties of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide?
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide has a molecular weight of 317.43 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide is sourced from PubChem (CID 134707544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).