N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide

C22H31NO3 — CID 59658188

IUPACN-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide
SMILESCOc1cc(C)cc(C(C)(C)C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c1
InChIInChI=1S/C22H31NO3/c1-13-5-17(9-18(6-13)26-4)21(2,3)20(24)23-19-15-7-14-8-16(19)12-22(25,10-14)11-15/h5-6,9,14-16,19,25H,7-8,10-12H2,1-4H3,(H,23,24)/t14?,15-,16+,19?,22?
InChIKeyQDYSBDRMXFDQBG-YMSKBKNJSA-N
MW357.49 g/mol
LogP3.34
Rot. Bonds4

About N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide

N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide (PubChem CID 59658188) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide
PubChem CID59658188
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC NameN-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide
SMILESCOc1cc(C)cc(C(C)(C)C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c1
InChIInChI=1S/C22H31NO3/c1-13-5-17(9-18(6-13)26-4)21(2,3)20(24)23-19-15-7-14-8-16(19)12-22(25,10-14)11-15/h5-6,9,14-16,19,25H,7-8,10-12H2,1-4H3,(H,23,24)/t14?,15-,16+,19?,22?
InChIKeyQDYSBDRMXFDQBG-YMSKBKNJSA-N
XLogP3.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide?
The IUPAC name of N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide (CID 59658188) is N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide.
What is the SMILES notation for N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide?
The canonical SMILES for N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide is COc1cc(C)cc(C(C)(C)C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c1.
What is the InChIKey of N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide?
The InChIKey is QDYSBDRMXFDQBG-YMSKBKNJSA-N. The full InChI is InChI=1S/C22H31NO3/c1-13-5-17(9-18(6-13)26-4)21(2,3)20(24)23-19-15-7-14-8-16(19)12-22(25,10-14)11-15/h5-6,9,14-16,19,25H,7-8,10-12H2,1-4H3,(H,23,24)/t14?,15-,16+,19?,22?.
What are the key properties of N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide?
N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide has a molecular weight of 357.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-(3-methoxy-5-methylphenyl)-2-methylpropanamide is sourced from PubChem (CID 59658188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).