N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide

C23H33NO4 — CID 9277338

IUPACN-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide
SMILESCOc1cc(C)c(CN(C)C(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1OC
InChIInChI=1S/C23H33NO4/c1-15-5-19(27-3)20(28-4)7-18(15)13-24(2)21(25)12-22-8-16-6-17(9-22)11-23(26,10-16)14-22/h5,7,16-17,26H,6,8-14H2,1-4H3/t16-,17+,22?,23?
InChIKeyIAWGAKYSLHBPNE-WDXRGRCHSA-N
MW387.52 g/mol
LogP3.69
Rot. Bonds6

About N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide

N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide (PubChem CID 9277338) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide
PubChem CID9277338
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC NameN-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide
SMILESCOc1cc(C)c(CN(C)C(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1OC
InChIInChI=1S/C23H33NO4/c1-15-5-19(27-3)20(28-4)7-18(15)13-24(2)21(25)12-22-8-16-6-17(9-22)11-23(26,10-16)14-22/h5,7,16-17,26H,6,8-14H2,1-4H3/t16-,17+,22?,23?
InChIKeyIAWGAKYSLHBPNE-WDXRGRCHSA-N
XLogP3.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5R,7R)-3-hydroxy-1-adamantyl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide
CID 98421689
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 115151637
4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120690580
(3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide
CID 9084962
4-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559279
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 9270327
3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
CID 115192794
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(3,5-dimethoxyphenyl)-N-methylpropanamide
CID 9084976
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194766
2-[3-[2-(dimethylamino)-2-oxoethyl]-1-adamantyl]-N,N-dimethylacetamide
CID 2882420
methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate
CID 9378234
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 9401096

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide?
The IUPAC name of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide (CID 9277338) is N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide.
What is the SMILES notation for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide?
The canonical SMILES for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide is COc1cc(C)c(CN(C)C(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide?
The InChIKey is IAWGAKYSLHBPNE-WDXRGRCHSA-N. The full InChI is InChI=1S/C23H33NO4/c1-15-5-19(27-3)20(28-4)7-18(15)13-24(2)21(25)12-22-8-16-6-17(9-22)11-23(26,10-16)14-22/h5,7,16-17,26H,6,8-14H2,1-4H3/t16-,17+,22?,23?.
What are the key properties of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide?
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide has a molecular weight of 387.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-methylacetamide is sourced from PubChem (CID 9277338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).